(2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C30H41N5O5S — CID 508613

About (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 508613) has the molecular formula C30H41N5O5S and a molecular weight of 583.76 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
• PubChem CID: 508613
• Molecular Formula: C30H41N5O5S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.28
• IUPAC Name: (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C(=O)O)cc1
• InChI: InChI=1S/C30H41N5O5S/c1-22(2)18-35(41(39,40)26-14-12-23(3)13-15-26)28(30(37)38)11-7-8-16-32-29(36)27(31)17-25-20-34(21-33-25)19-24-9-5-4-6-10-24/h4-6,9-10,12-15,20-22,27-28H,7-8,11,16-19,31H2,1-3H3,(H,32,36)(H,37,38)/t27-,28-/m0/s1
• InChIKey: FZMXTFMCQCMHIP-NSOVKSMOSA-N
• XLogP: 3.20
• TPSA: 147.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?

The IUPAC name of (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 508613) is (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C(=O)O)cc1.

What is the InChIKey of (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?

The InChIKey is FZMXTFMCQCMHIP-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H41N5O5S/c1-22(2)18-35(41(39,40)26-14-12-23(3)13-15-26)28(30(37)38)11-7-8-16-32-29(36)27(31)17-25-20-34(21-33-25)19-24-9-5-4-6-10-24/h4-6,9-10,12-15,20-22,27-28H,7-8,11,16-19,31H2,1-3H3,(H,32,36)(H,37,38)/t27-,28-/m0/s1.

What are the key properties of (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?

(2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 583.76 g/mol, XLogP of 3.20, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 508613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).