(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C36H43N5O7S — CID 159731696

IUPAC(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\C)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C36H43N5O7S/c1-25(37)9-4-2-7-12-30(42)23-26-14-16-27(17-15-26)24-32(35(44)45)40-34(43)33-13-8-22-41(33)49(47,48)31-20-18-29(19-21-31)39-36(46)38-28-10-5-3-6-11-28/h3,5-6,10-11,14-21,32-33,37H,2,4,7-9,12-13,22-24H2,1H3,(H,40,43)(H,44,45)(H2,38,39,46)/b37-25+/t32-,33-/m0/s1
InChIKeyYNWBIPJVXKKITA-PMDHQIKLSA-N
MW689.84 g/mol
LogP5.40
Rot. Bonds17

About (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 159731696) has the molecular formula C36H43N5O7S and a molecular weight of 689.84 g/mol. Its IUPAC name is (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID159731696
Molecular FormulaC36H43N5O7S
Molecular Weight689.84 g/mol
Exact Mass689.29
IUPAC Name(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\C)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C36H43N5O7S/c1-25(37)9-4-2-7-12-30(42)23-26-14-16-27(17-15-26)24-32(35(44)45)40-34(43)33-13-8-22-41(33)49(47,48)31-20-18-29(19-21-31)39-36(46)38-28-10-5-3-6-11-28/h3,5-6,10-11,14-21,32-33,37H,2,4,7-9,12-13,22-24H2,1H3,(H,40,43)(H,44,45)(H2,38,39,46)/b37-25+/t32-,33-/m0/s1
InChIKeyYNWBIPJVXKKITA-PMDHQIKLSA-N
XLogP5.40
TPSA185.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 159731696) is (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is [H]/N=C(\C)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is YNWBIPJVXKKITA-PMDHQIKLSA-N. The full InChI is InChI=1S/C36H43N5O7S/c1-25(37)9-4-2-7-12-30(42)23-26-14-16-27(17-15-26)24-32(35(44)45)40-34(43)33-13-8-22-41(33)49(47,48)31-20-18-29(19-21-31)39-36(46)38-28-10-5-3-6-11-28/h3,5-6,10-11,14-21,32-33,37H,2,4,7-9,12-13,22-24H2,1H3,(H,40,43)(H,44,45)(H2,38,39,46)/b37-25+/t32-,33-/m0/s1.
What are the key properties of (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 689.84 g/mol, XLogP of 5.40, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 159731696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).