5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid

C35H49N7O7 — CID 3829991

About 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 3829991) has the molecular formula C35H49N7O7 and a molecular weight of 679.82 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
• PubChem CID: 3829991
• Molecular Formula: C35H49N7O7
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.37
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C35H49N7O7/c1-23(2)20-28(31(44)39-27(33(46)47)14-9-17-38-34(36)37)41-32(45)29(21-24-10-5-3-6-11-24)40-30(43)26-15-18-42(19-16-26)35(48)49-22-25-12-7-4-8-13-25/h3-8,10-13,23,26-29H,9,14-22H2,1-2H3,(H,39,44)(H,40,43)(H,41,45)(H,46,47)(H4,36,37,38)
• InChIKey: KHDRPZGVZNTKOT-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 218.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid (CID 3829991) is 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?

The InChIKey is KHDRPZGVZNTKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O7/c1-23(2)20-28(31(44)39-27(33(46)47)14-9-17-38-34(36)37)41-32(45)29(21-24-10-5-3-6-11-24)40-30(43)26-15-18-42(19-16-26)35(48)49-22-25-12-7-4-8-13-25/h3-8,10-13,23,26-29H,9,14-22H2,1-2H3,(H,39,44)(H,40,43)(H,41,45)(H,46,47)(H4,36,37,38).

What are the key properties of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 679.82 g/mol, XLogP of 1.92, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 3829991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).