6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C27H40N6O5S — CID 19947117

About 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 19947117) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 19947117
• Molecular Formula: C27H40N6O5S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.28
• IUPAC Name: 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C27H40N6O5S/c1-39-14-11-21(31-24(34)19(29)15-17-16-30-20-8-3-2-7-18(17)20)26(36)33-13-6-10-23(33)25(35)32-22(27(37)38)9-4-5-12-28/h2-3,7-8,16,19,21-23,30H,4-6,9-15,28-29H2,1H3,(H,31,34)(H,32,35)(H,37,38)
• InChIKey: IYZYGCZEINXVFE-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 183.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	6
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 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 19947117) is 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is IYZYGCZEINXVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-39-14-11-21(31-24(34)19(29)15-17-16-30-20-8-3-2-7-18(17)20)26(36)33-13-6-10-23(33)25(35)32-22(27(37)38)9-4-5-12-28/h2-3,7-8,16,19,21-23,30H,4-6,9-15,28-29H2,1H3,(H,31,34)(H,32,35)(H,37,38).

What are the key properties of 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 560.72 g/mol, XLogP of 0.96, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 19947117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).