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

C27H40N6O5S — CID 19999355

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

2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 19999355) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 19999355
• Molecular Formula: C27H40N6O5S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.28
• IUPAC Name: 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CSCCC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H40N6O5S/c1-39-14-11-19(29)26(36)33-13-6-10-23(33)25(35)31-21(9-4-5-12-28)24(34)32-22(27(37)38)15-17-16-30-20-8-3-2-7-18(17)20/h2-3,7-8,16,19,21-23,30H,4-6,9-15,28-29H2,1H3,(H,31,35)(H,32,34)(H,37,38)
• InChIKey: ROCORLPVHKDVIT-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 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 19999355) is 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

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

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

2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic 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 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 19999355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).