benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H38N6O5 — CID 133116290

About benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 133116290) has the molecular formula C34H38N6O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 133116290
• Molecular Formula: C34H38N6O5
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.29
• IUPAC Name: benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: COc1cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2ccccc12
• InChI: InChI=1S/C34H38N6O5/c1-44-30-21-26(20-25-15-8-9-16-27(25)30)38-31(41)28(17-10-18-37-33(35)36)39-32(42)29(19-23-11-4-2-5-12-23)40-34(43)45-22-24-13-6-3-7-14-24/h2-9,11-16,20-21,28-29H,10,17-19,22H2,1H3,(H,38,41)(H,39,42)(H,40,43)(H4,35,36,37)/t28-,29-/m1/s1
• InChIKey: SKVCFQIWNJKEDN-FQLXRVMXSA-N
• XLogP: 3.86
• TPSA: 170.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 133116290) is benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is COc1cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2ccccc12.

What is the InChIKey of benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is SKVCFQIWNJKEDN-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H38N6O5/c1-44-30-21-26(20-25-15-8-9-16-27(25)30)38-31(41)28(17-10-18-37-33(35)36)39-32(42)29(19-23-11-4-2-5-12-23)40-34(43)45-22-24-13-6-3-7-14-24/h2-9,11-16,20-21,28-29H,10,17-19,22H2,1H3,(H,38,41)(H,39,42)(H,40,43)(H4,35,36,37)/t28-,29-/m1/s1.

What are the key properties of benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 610.72 g/mol, XLogP of 3.86, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 133116290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).