2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

C25H37N7O6S — CID 18481499

About 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18481499) has the molecular formula C25H37N7O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18481499
• Molecular Formula: C25H37N7O6S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.25
• IUPAC Name: 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C25H37N7O6S/c26-10-4-3-7-18(30-22(34)16(27)8-9-21(28)33)23(35)31-19(24(36)32-20(13-39)25(37)38)11-14-12-29-17-6-2-1-5-15(14)17/h1-2,5-6,12,16,18-20,29,39H,3-4,7-11,13,26-27H2,(H2,28,33)(H,30,34)(H,31,35)(H,32,36)(H,37,38)
• InChIKey: IPEFJPKNHOYKKH-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 235.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 18481499) is 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is IPEFJPKNHOYKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O6S/c26-10-4-3-7-18(30-22(34)16(27)8-9-21(28)33)23(35)31-19(24(36)32-20(13-39)25(37)38)11-14-12-29-17-6-2-1-5-15(14)17/h1-2,5-6,12,16,18-20,29,39H,3-4,7-11,13,26-27H2,(H2,28,33)(H,30,34)(H,31,35)(H,32,36)(H,37,38).

What are the key properties of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 563.68 g/mol, XLogP of -1.10, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18481499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).