2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

C25H36N10O6 — CID 22655303

About 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22655303) has the molecular formula C25H36N10O6 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22655303
• Molecular Formula: C25H36N10O6
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.28
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H36N10O6/c26-16(11-20(27)36)21(37)34-18(10-15-12-30-13-32-15)23(39)33-17(7-4-8-31-25(28)29)22(38)35-19(24(40)41)9-14-5-2-1-3-6-14/h1-3,5-6,12-13,16-19H,4,7-11,26H2,(H2,27,36)(H,30,32)(H,33,39)(H,34,37)(H,35,38)(H,40,41)(H4,28,29,31)
• InChIKey: QSGSWDZZTFKZOP-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 286.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	-3.01
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-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 22655303) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is NC(=O)CC(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-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is QSGSWDZZTFKZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N10O6/c26-16(11-20(27)36)21(37)34-18(10-15-12-30-13-32-15)23(39)33-17(7-4-8-31-25(28)29)22(38)35-19(24(40)41)9-14-5-2-1-3-6-14/h1-3,5-6,12-13,16-19H,4,7-11,26H2,(H2,27,36)(H,30,32)(H,33,39)(H,34,37)(H,35,38)(H,40,41)(H4,28,29,31).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 572.63 g/mol, XLogP of -3.01, 17 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-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22655303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).