tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane

C29H30Cl2N4O4 — CID 159097505

About tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane

tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane (PubChem CID 159097505) has the molecular formula C29H30Cl2N4O4 and a molecular weight of 569.49 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane
• PubChem CID: 159097505
• Molecular Formula: C29H30Cl2N4O4
• Molecular Weight: 569.49 g/mol
• Exact Mass: 568.16
• IUPAC Name: tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane
• SMILES: CC(C)(C)OC(=O)NC(C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1.ClCCl
• InChI: InChI=1S/C28H28N4O4.CH2Cl2/c1-28(2,3)36-27(35)31-23(19-14-8-5-9-15-19)25(33)32-24-26(34)29-21-17-11-10-16-20(21)22(30-24)18-12-6-4-7-13-18;2-1-3/h4-17,23-24H,1-3H3,(H,29,34)(H,31,35)(H,32,33);1H2
• InChIKey: KCVVTQGOOBKDAS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane?

The IUPAC name of tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane (CID 159097505) is tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane.

What is the SMILES notation for tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane?

The canonical SMILES for tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane is CC(C)(C)OC(=O)NC(C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1.ClCCl.

What is the InChIKey of tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane?

The InChIKey is KCVVTQGOOBKDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4.CH2Cl2/c1-28(2,3)36-27(35)31-23(19-14-8-5-9-15-19)25(33)32-24-26(34)29-21-17-11-10-16-20(21)22(30-24)18-12-6-4-7-13-18;2-1-3/h4-17,23-24H,1-3H3,(H,29,34)(H,31,35)(H,32,33);1H2.

What are the key properties of tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane?

tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane has a molecular weight of 569.49 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane is sourced from PubChem (CID 159097505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).