(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide

C30H37N7O3 — CID 67615104

About (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide

(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide (PubChem CID 67615104) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide
• PubChem CID: 67615104
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide
• SMILES: NC(=O)NCc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NCC(=O)C(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H37N7O3/c31-29(32)34-17-7-12-25(28(39)36-18-21-13-15-22(16-14-21)19-37-30(33)40)35-20-26(38)27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,13-16,25,27,35H,7,12,17-20H2,(H,36,39)(H4,31,32,34)(H3,33,37,40)/t25-/m1/s1
• InChIKey: HJWMIZJYYWSJBX-RUZDIDTESA-N
• XLogP: 1.88
• TPSA: 177.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide?

The IUPAC name of (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide (CID 67615104) is (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide.

What is the SMILES notation for (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide?

The canonical SMILES for (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide is NC(=O)NCc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NCC(=O)C(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide?

The InChIKey is HJWMIZJYYWSJBX-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37N7O3/c31-29(32)34-17-7-12-25(28(39)36-18-21-13-15-22(16-14-21)19-37-30(33)40)35-20-26(38)27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,13-16,25,27,35H,7,12,17-20H2,(H,36,39)(H4,31,32,34)(H3,33,37,40)/t25-/m1/s1.

What are the key properties of (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide?

(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide has a molecular weight of 543.67 g/mol, XLogP of 1.88, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide is sourced from PubChem (CID 67615104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).