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(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride

PubChem CID
56949500
Structure
(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride_small.png
Molecular Formula
Molecular Weight
1048.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2012-04-30
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C51H70N14O6.2ClH/c1-32(52-3)46(66)56-42(50(70)64-26-11-22-44(64)48(68)54-40-20-9-16-34-14-5-7-18-38(34)40)28-36-30-62(60-58-36)24-13-25-63-31-37(59-61-63)29-43(57-47(67)33(2)53-4)51(71)65-27-12-23-45(65)49(69)55-41-21-10-17-35-15-6-8-19-39(35)41;;/h5-8,14-15,18-19,30-33,40-45,52-53H,9-13,16-17,20-29H2,1-4H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67);2*1H/t32-,33-,40+,41+,42-,43+,44-,45-;;/m0../s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

KSUHCRXZQUIPHK-NDTUJSNDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C[C@@H](C(=O)N[C@H](CC1=CN(N=N1)CCCN2C=C(N=N2)C[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H]4CCCC5=CC=CC=C45)NC(=O)[C@H](C)NC)C(=O)N6CCC[C@H]6C(=O)N[C@@H]7CCCC8=CC=CC=C78)NC.Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C51H72Cl2N14O6
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1048.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1046.5136315 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1046.5136315 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
243Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
73
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1700
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
8
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Information Sources

CONTENTS