methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate

C38H43N5O6 — CID 67128302

About methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate

methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate (PubChem CID 67128302) has the molecular formula C38H43N5O6 and a molecular weight of 665.79 g/mol. Its IUPAC name is methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate
• PubChem CID: 67128302
• Molecular Formula: C38H43N5O6
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.32
• IUPAC Name: methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C
• InChI: InChI=1S/C38H43N5O6/c1-38(2,3)34(41-36(46)48-4)35(45)42-43(24-28-18-20-30(21-19-28)31-17-11-12-22-39-31)25-33(44)32(23-27-13-7-5-8-14-27)40-37(47)49-26-29-15-9-6-10-16-29/h5-22,32,34H,23-26H2,1-4H3,(H,40,47)(H,41,46)(H,42,45)
• InChIKey: JMULZYPSRPNRRZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate (CID 67128302) is methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate is COC(=O)NC(C(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C.

What is the InChIKey of methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate?

The InChIKey is JMULZYPSRPNRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O6/c1-38(2,3)34(41-36(46)48-4)35(45)42-43(24-28-18-20-30(21-19-28)31-17-11-12-22-39-31)25-33(44)32(23-27-13-7-5-8-14-27)40-37(47)49-26-29-15-9-6-10-16-29/h5-22,32,34H,23-26H2,1-4H3,(H,40,47)(H,41,46)(H,42,45).

What are the key properties of methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate?

methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate has a molecular weight of 665.79 g/mol, XLogP of 5.46, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate is sourced from PubChem (CID 67128302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).