tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate

C34H38Cl2N2O5 — CID 69332189

About tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate

tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate (PubChem CID 69332189) has the molecular formula C34H38Cl2N2O5 and a molecular weight of 625.59 g/mol. Its IUPAC name is tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate
• PubChem CID: 69332189
• Molecular Formula: C34H38Cl2N2O5
• Molecular Weight: 625.59 g/mol
• Exact Mass: 624.22
• IUPAC Name: tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate
• SMILES: CC(C)(C)OC(=O)CCCCN1C(=O)[C@@H](c2ccc(Cl)cc2)N(CCc2ccc(Cl)cc2)C(=O)c2cc(CCO)ccc21
• InChI: InChI=1S/C34H38Cl2N2O5/c1-34(2,3)43-30(40)6-4-5-19-37-29-16-9-24(18-21-39)22-28(29)32(41)38(20-17-23-7-12-26(35)13-8-23)31(33(37)42)25-10-14-27(36)15-11-25/h7-16,22,31,39H,4-6,17-21H2,1-3H3/t31-/m1/s1
• InChIKey: BBRRJAQWVKKPOA-WJOKGBTCSA-N
• XLogP: 6.81
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.59
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate?

The IUPAC name of tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate (CID 69332189) is tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate.

What is the SMILES notation for tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate?

The canonical SMILES for tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate is CC(C)(C)OC(=O)CCCCN1C(=O)[C@@H](c2ccc(Cl)cc2)N(CCc2ccc(Cl)cc2)C(=O)c2cc(CCO)ccc21.

What is the InChIKey of tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate?

The InChIKey is BBRRJAQWVKKPOA-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H38Cl2N2O5/c1-34(2,3)43-30(40)6-4-5-19-37-29-16-9-24(18-21-39)22-28(29)32(41)38(20-17-23-7-12-26(35)13-8-23)31(33(37)42)25-10-14-27(36)15-11-25/h7-16,22,31,39H,4-6,17-21H2,1-3H3/t31-/m1/s1.

What are the key properties of tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate?

tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate has a molecular weight of 625.59 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate is sourced from PubChem (CID 69332189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).