(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid

C30H45N3O7S2 — CID 508578

About (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid (PubChem CID 508578) has the molecular formula C30H45N3O7S2 and a molecular weight of 623.84 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
• PubChem CID: 508578
• Molecular Formula: C30H45N3O7S2
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.27
• IUPAC Name: (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)CC(C)C)cc1
• InChI: InChI=1S/C30H45N3O7S2/c1-22(2)19-32(41(37,38)26-14-10-24(5)11-15-26)21-29(34)31-18-8-7-9-28(30(35)36)33(20-23(3)4)42(39,40)27-16-12-25(6)13-17-27/h10-17,22-23,28H,7-9,18-21H2,1-6H3,(H,31,34)(H,35,36)/t28-/m0/s1
• InChIKey: DKHUBFWUMASRDC-NDEPHWFRSA-N
• XLogP: 4.04
• TPSA: 141.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid (CID 508578) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)CC(C)C)cc1.

What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid?

The InChIKey is DKHUBFWUMASRDC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H45N3O7S2/c1-22(2)19-32(41(37,38)26-14-10-24(5)11-15-26)21-29(34)31-18-8-7-9-28(30(35)36)33(20-23(3)4)42(39,40)27-16-12-25(6)13-17-27/h10-17,22-23,28H,7-9,18-21H2,1-6H3,(H,31,34)(H,35,36)/t28-/m0/s1.

What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid?

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid has a molecular weight of 623.84 g/mol, XLogP of 4.04, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 508578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).