6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C27H46N6O5 — CID 18307641

About 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18307641) has the molecular formula C27H46N6O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18307641
• Molecular Formula: C27H46N6O5
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.35
• IUPAC Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C27H46N6O5/c1-3-18(2)23(26(36)31-21(27(37)38)14-8-10-16-29)33-25(35)22(17-19-11-5-4-6-12-19)32-24(34)20(30)13-7-9-15-28/h4-6,11-12,18,20-23H,3,7-10,13-17,28-30H2,1-2H3,(H,31,36)(H,32,34)(H,33,35)(H,37,38)
• InChIKey: WLAZSMDRUQAOJV-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 202.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	7
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 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18307641) is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The InChIKey is WLAZSMDRUQAOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6O5/c1-3-18(2)23(26(36)31-21(27(37)38)14-8-10-16-29)33-25(35)22(17-19-11-5-4-6-12-19)32-24(34)20(30)13-7-9-15-28/h4-6,11-12,18,20-23H,3,7-10,13-17,28-30H2,1-2H3,(H,31,36)(H,32,34)(H,33,35)(H,37,38).

What are the key properties of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 534.70 g/mol, XLogP of 0.40, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18307641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).