(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate

C32H38N9O4- — CID 86755749

About (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate

(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate (PubChem CID 86755749) has the molecular formula C32H38N9O4- and a molecular weight of 612.72 g/mol. Its IUPAC name is (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate.

Molecular Properties

• Compound Name: (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate
• PubChem CID: 86755749
• Molecular Formula: C32H38N9O4-
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.31
• IUPAC Name: (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate
• SMILES: CC(=O)[O-].N#CN/C(N)=N/Cc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H35N9O2.C2H4O2/c31-20-38-30(34)37-19-22-15-13-21(14-16-22)18-36-27(40)25(12-7-17-35-29(32)33)39-28(41)26(23-8-3-1-4-9-23)24-10-5-2-6-11-24;1-2(3)4/h1-6,8-11,13-16,25-26H,7,12,17-19H2,(H,36,40)(H,39,41)(H4,32,33,35)(H3,34,37,38);1H3,(H,3,4)/p-1/t25-;/m1./s1
• InChIKey: XONPBKFVZURSEL-VQIWEWKSSA-M
• XLogP: 0.31
• TPSA: 236.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	0.31
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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate?

The IUPAC name of (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate (CID 86755749) is (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate.

What is the SMILES notation for (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate?

The canonical SMILES for (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate is CC(=O)[O-].N#CN/C(N)=N/Cc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate?

The InChIKey is XONPBKFVZURSEL-VQIWEWKSSA-M. The full InChI is InChI=1S/C30H35N9O2.C2H4O2/c31-20-38-30(34)37-19-22-15-13-21(14-16-22)18-36-27(40)25(12-7-17-35-29(32)33)39-28(41)26(23-8-3-1-4-9-23)24-10-5-2-6-11-24;1-2(3)4/h1-6,8-11,13-16,25-26H,7,12,17-19H2,(H,36,40)(H,39,41)(H4,32,33,35)(H3,34,37,38);1H3,(H,3,4)/p-1/t25-;/m1./s1.

What are the key properties of (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate?

(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate has a molecular weight of 612.72 g/mol, XLogP of 0.31, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate is sourced from PubChem (CID 86755749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).