2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

C22H37N7O7 — CID 18306032

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (PubChem CID 18306032) has the molecular formula C22H37N7O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• PubChem CID: 18306032
• Molecular Formula: C22H37N7O7
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.28
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H37N7O7/c1-3-12(2)18(29-19(32)14(24)6-4-5-7-23)21(34)27-15(8-13-10-25-11-26-13)20(33)28-16(22(35)36)9-17(30)31/h10-12,14-16,18H,3-9,23-24H2,1-2H3,(H,25,26)(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36)
• InChIKey: HTFPNICCEFWHMS-UHFFFAOYSA-N
• XLogP: -1.53
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (CID 18306032) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?

The InChIKey is HTFPNICCEFWHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O7/c1-3-12(2)18(29-19(32)14(24)6-4-5-7-23)21(34)27-15(8-13-10-25-11-26-13)20(33)28-16(22(35)36)9-17(30)31/h10-12,14-16,18H,3-9,23-24H2,1-2H3,(H,25,26)(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid has a molecular weight of 511.58 g/mol, XLogP of -1.53, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18306032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).