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3-{(S)-3-(1H-Indol-3-yl)-2-[(S)-4-methyl-2-(3-m-tolyl-ureido)-pentanoylamino]-propionylamino}-propionic acid

PubChem CID
44279308
Structure
3-{(S)-3-(1H-Indol-3-yl)-2-[(S)-4-methyl-2-(3-m-tolyl-ureido)-pentanoylamino]-propionylamino}-propionic acid_small.png
Molecular Formula
Synonyms
  • CHEMBL287676
  • BDBM50284700
  • 3-{(S)-3-(1H-Indol-3-yl)-2-[(S)-4-methyl-2-(3-m-tolyl-ureido)-pentanoylamino]-propionylamino}-propionic acid
Molecular Weight
521.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-11-19
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-{(S)-3-(1H-Indol-3-yl)-2-[(S)-4-methyl-2-(3-m-tolyl-ureido)-pentanoylamino]-propionylamino}-propionic acid.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
Sequence
LWX

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C28H35N5O5/c1-17(2)13-23(33-28(38)31-20-8-6-7-18(3)14-20)27(37)32-24(26(36)29-12-11-25(34)35)15-19-16-30-22-10-5-4-9-21(19)22/h4-10,14,16-17,23-24,30H,11-13,15H2,1-3H3,(H,29,36)(H,32,37)(H,34,35)(H2,31,33,38)/t23-,24+/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

DTSNLCNXOUHPFT-BJKOFHAPSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CC1=CC(=CC=C1)NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)NCCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C28H35N5O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
521.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
521.26381923 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
521.26381923 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
152 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
821
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS