N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide

C32H39N7O4 — CID 54556398

About N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide

N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide (PubChem CID 54556398) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide.

Molecular Properties

• Compound Name: N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
• PubChem CID: 54556398
• Molecular Formula: C32H39N7O4
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.31
• IUPAC Name: N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
• SMILES: NC(=O)CCC(=O)NCc1cccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(N)=O)c1
• InChI: InChI=1S/C32H39N7O4/c33-27(40)16-17-28(41)38-20-22-9-7-10-23(19-22)21-39(26(30(34)42)15-8-18-37-32(35)36)31(43)29(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-7,9-14,19,26,29H,8,15-18,20-21H2,(H2,33,40)(H2,34,42)(H,38,41)(H4,35,36,37)/t26-/m1/s1
• InChIKey: ZNLVGYUQKJWWRQ-AREMUKBSSA-N
• XLogP: 1.64
• TPSA: 199.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
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 N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide?

The IUPAC name of N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide (CID 54556398) is N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide.

What is the SMILES notation for N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide?

The canonical SMILES for N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide is NC(=O)CCC(=O)NCc1cccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(N)=O)c1.

What is the InChIKey of N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide?

The InChIKey is ZNLVGYUQKJWWRQ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H39N7O4/c33-27(40)16-17-28(41)38-20-22-9-7-10-23(19-22)21-39(26(30(34)42)15-8-18-37-32(35)36)31(43)29(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-7,9-14,19,26,29H,8,15-18,20-21H2,(H2,33,40)(H2,34,42)(H,38,41)(H4,35,36,37)/t26-/m1/s1.

What are the key properties of N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide?

N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide has a molecular weight of 585.71 g/mol, XLogP of 1.64, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide is sourced from PubChem (CID 54556398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).