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

C32H39N9O4 — CID 162328795

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

acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide (PubChem CID 162328795) has the molecular formula C32H39N9O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
• PubChem CID: 162328795
• Molecular Formula: C32H39N9O4
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.31
• IUPAC Name: acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
• 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)/t25-;/m1./s1
• InChIKey: XONPBKFVZURSEL-VQIWEWKSSA-N
• XLogP: 1.65
• TPSA: 234.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide?

The IUPAC name of acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide (CID 162328795) is acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide.

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

The canonical SMILES for acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide 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 acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide?

The InChIKey is XONPBKFVZURSEL-VQIWEWKSSA-N. 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)/t25-;/m1./s1.

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

acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide has a molecular weight of 613.72 g/mol, XLogP of 1.65, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide is sourced from PubChem (CID 162328795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).