2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H42N6O5S — CID 18307447

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18307447) has the molecular formula C27H42N6O5S and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18307447
• Molecular Formula: C27H42N6O5S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.29
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
• InChI: InChI=1S/C27H42N6O5S/c1-16(2)23(33-25(35)21(11-13-39-3)31-24(34)19(29)9-6-7-12-28)26(36)32-22(27(37)38)14-17-15-30-20-10-5-4-8-18(17)20/h4-5,8,10,15-16,19,21-23,30H,6-7,9,11-14,28-29H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)(H,37,38)
• InChIKey: FZVXNRVNKTXZQJ-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 192.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	7
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18307447) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is FZVXNRVNKTXZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O5S/c1-16(2)23(33-25(35)21(11-13-39-3)31-24(34)19(29)9-6-7-12-28)26(36)32-22(27(37)38)14-17-15-30-20-10-5-4-8-18(17)20/h4-5,8,10,15-16,19,21-23,30H,6-7,9,11-14,28-29H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)(H,37,38).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 562.74 g/mol, XLogP of 1.11, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18307447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).