2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

C27H42N6O6 — CID 19946757

About 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 19946757) has the molecular formula C27H42N6O6 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 19946757
• Molecular Formula: C27H42N6O6
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.32
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)O
• InChI: InChI=1S/C27H42N6O6/c1-4-15(2)22(27(38)39)32-26(37)23(16(3)34)33-25(36)21(11-7-8-12-28)31-24(35)19(29)13-17-14-30-20-10-6-5-9-18(17)20/h5-6,9-10,14-16,19,21-23,30,34H,4,7-8,11-13,28-29H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)(H,38,39)
• InChIKey: UHZMFYSBQLDVRV-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	0.13
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-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 19946757) is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

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

What is the InChIKey of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

The InChIKey is UHZMFYSBQLDVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O6/c1-4-15(2)22(27(38)39)32-26(37)23(16(3)34)33-25(36)21(11-7-8-12-28)31-24(35)19(29)13-17-14-30-20-10-6-5-9-18(17)20/h5-6,9-10,14-16,19,21-23,30,34H,4,7-8,11-13,28-29H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)(H,38,39).

What are the key properties of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 546.67 g/mol, XLogP of 0.13, 16 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-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19946757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).