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3-(1-ethoxycarbonyl-3-cyclohexyl-(1S)-propyl)amino-2,3,4,5-tetrahydro-2-oxo-1H-1-(3S)-benzazepine)-1-acetic acid monohydrochloride

PubChem CID
76963935
Structure
3-(1-ethoxycarbonyl-3-cyclohexyl-(1S)-propyl)amino-2,3,4,5-tetrahydro-2-oxo-1H-1-(3S)-benzazepine)-1-acetic acid monohydrochloride_small.png
3-(1-ethoxycarbonyl-3-cyclohexyl-(1S)-propyl)amino-2,3,4,5-tetrahydro-2-oxo-1H-1-(3S)-benzazepine)-1-acetic acid monohydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 49268TF0LM
  • Q27259204
  • [(3S)-3-Amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic Acid Hydrochloride
  • 1H-1-Benzazepine-1-acetic acid, 3-[[(1S)-3-cyclohexyl-1-(ethoxycarbonyl)propyl]amino]-2,3,4,5-tetrahydro-2-oxo-, hydrochloride (1:1), (3S)-
  • 2775292-18-5
Molecular Weight
467.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2014-08-25
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(1-ethoxycarbonyl-3-cyclohexyl-(1S)-propyl)amino-2,3,4,5-tetrahydro-2-oxo-1H-1-(3S)-benzazepine)-1-acetic acid monohydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3S)-3-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C24H34N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h6-7,10-11,17,19-20,25H,2-5,8-9,12-16H2,1H3,(H,27,28);1H/t19-,20-;/m0./s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

SZHWISITABONEG-FKLPMGAJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCOC(=O)[C@H](CCC1CCCCC1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H35ClN2O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2775292-18-5

2.3.2 UNII

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
467.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
466.2234499 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
466.2234499 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
95.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
619
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Information Sources

  1. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    3-[[(1S)-3-cyclohexyl-1-(ethoxycarbonyl)propyl]amino]-2,3,4,5-tetrahydro-2-oxo-1H-1-(3S)-Benzazepine-1-acetic acid hydrochloride
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/49268TF0LM
  2. Wikidata
    3-(1-ethoxycarbonyl-3-cyclohexyl-(1S)-propyl)amino-2,3,4,5-tetrahydro-2-oxo-1H-1-(3S)-benzazepine)-1-acetic acid monohydrochloride
    https://www.wikidata.org/wiki/Q27259204
  3. PubChem
CONTENTS