2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

C26H38N10O6 — CID 18479991

About 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18479991) has the molecular formula C26H38N10O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18479991
• Molecular Formula: C26H38N10O6
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.30
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H38N10O6/c27-17(8-9-21(28)37)22(38)35-19(12-16-13-31-14-33-16)24(40)34-18(7-4-10-32-26(29)30)23(39)36-20(25(41)42)11-15-5-2-1-3-6-15/h1-3,5-6,13-14,17-20H,4,7-12,27H2,(H2,28,37)(H,31,33)(H,34,40)(H,35,38)(H,36,39)(H,41,42)(H4,29,30,32)
• InChIKey: QCBAHFADYGQWBG-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 286.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 18479991) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is NC(=O)CCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is QCBAHFADYGQWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N10O6/c27-17(8-9-21(28)37)22(38)35-19(12-16-13-31-14-33-16)24(40)34-18(7-4-10-32-26(29)30)23(39)36-20(25(41)42)11-15-5-2-1-3-6-15/h1-3,5-6,13-14,17-20H,4,7-12,27H2,(H2,28,37)(H,31,33)(H,34,40)(H,35,38)(H,36,39)(H,41,42)(H4,29,30,32).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 586.65 g/mol, XLogP of -2.62, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18479991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).