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

C27H41N7O6 — CID 18483793

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

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 18483793) has the molecular formula C27H41N7O6 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18483793
• Molecular Formula: C27H41N7O6
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.31
• IUPAC Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C27H41N7O6/c1-15(2)23(27(39)40)34-25(37)20(9-5-6-12-28)32-26(38)21(33-24(36)18(29)10-11-22(30)35)13-16-14-31-19-8-4-3-7-17(16)19/h3-4,7-8,14-15,18,20-21,23,31H,5-6,9-13,28-29H2,1-2H3,(H2,30,35)(H,32,38)(H,33,36)(H,34,37)(H,39,40)
• InChIKey: BJJNXBPNGSUZDU-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 235.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	8
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-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 18483793) is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is BJJNXBPNGSUZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O6/c1-15(2)23(27(39)40)34-25(37)20(9-5-6-12-28)32-26(38)21(33-24(36)18(29)10-11-22(30)35)13-16-14-31-19-8-4-3-7-17(16)19/h3-4,7-8,14-15,18,20-21,23,31H,5-6,9-13,28-29H2,1-2H3,(H2,30,35)(H,32,38)(H,33,36)(H,34,37)(H,39,40).

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

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 559.67 g/mol, XLogP of -0.37, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18483793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).