2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H47N7O5 — CID 18306853

About 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18306853) has the molecular formula C29H47N7O5 and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18306853
• Molecular Formula: C29H47N7O5
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.36
• IUPAC Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H47N7O5/c1-3-18(2)25(28(39)35-24(29(40)41)16-19-17-33-22-12-5-4-10-20(19)22)36-27(38)23(13-7-9-15-31)34-26(37)21(32)11-6-8-14-30/h4-5,10,12,17-18,21,23-25,33H,3,6-9,11,13-16,30-32H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)
• InChIKey: SBGWWNHIBIPDCD-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 218.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	0.88
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-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18306853) is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is SBGWWNHIBIPDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N7O5/c1-3-18(2)25(28(39)35-24(29(40)41)16-19-17-33-22-12-5-4-10-20(19)22)36-27(38)23(13-7-9-15-31)34-26(37)21(32)11-6-8-14-30/h4-5,10,12,17-18,21,23-25,33H,3,6-9,11,13-16,30-32H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41).

What are the key properties of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 573.74 g/mol, XLogP of 0.88, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18306853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).