2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H40N8O5S — CID 19996959

About 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 19996959) has the molecular formula C28H40N8O5S and a molecular weight of 600.75 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 19996959
• Molecular Formula: C28H40N8O5S
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.28
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C28H40N8O5S/c1-42-11-9-20(30)25(37)35-23(13-18-15-31-16-33-18)27(39)34-22(8-4-5-10-29)26(38)36-24(28(40)41)12-17-14-32-21-7-3-2-6-19(17)21/h2-3,6-7,14-16,20,22-24,32H,4-5,8-13,29-30H2,1H3,(H,31,33)(H,34,39)(H,35,37)(H,36,38)(H,40,41)
• InChIKey: FKKLPKPYHTWGCY-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 221.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 19996959) is 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is FKKLPKPYHTWGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O5S/c1-42-11-9-20(30)25(37)35-23(13-18-15-31-16-33-18)27(39)34-22(8-4-5-10-29)26(38)36-24(28(40)41)12-17-14-32-21-7-3-2-6-19(17)21/h2-3,6-7,14-16,20,22-24,32H,4-5,8-13,29-30H2,1H3,(H,31,33)(H,34,39)(H,35,37)(H,36,38)(H,40,41).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 600.75 g/mol, XLogP of 0.42, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 19996959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).