tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate

C40H49ClN4O6 — CID 70290488

About tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate (PubChem CID 70290488) has the molecular formula C40H49ClN4O6 and a molecular weight of 717.31 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate
• PubChem CID: 70290488
• Molecular Formula: C40H49ClN4O6
• Molecular Weight: 717.31 g/mol
• Exact Mass: 716.33
• IUPAC Name: tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3C#N)C2)c1
• InChI: InChI=1S/C40H49ClN4O6/c1-7-27-12-8-13-29(22-27)35-33(15-9-16-34(35)41)40(49,19-11-20-43-37(47)50-6)31-14-10-21-45(26-31)36(46)32-18-17-28(23-30(32)24-42)25-44(5)38(48)51-39(2,3)4/h8-9,12-13,15-18,22-23,31,49H,7,10-11,14,19-21,25-26H2,1-6H3,(H,43,47)
• InChIKey: HURYZWMQAJHNGJ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 132.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.31
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate (CID 70290488) is tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3C#N)C2)c1.

What is the InChIKey of tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate?

The InChIKey is HURYZWMQAJHNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN4O6/c1-7-27-12-8-13-29(22-27)35-33(15-9-16-34(35)41)40(49,19-11-20-43-37(47)50-6)31-14-10-21-45(26-31)36(46)32-18-17-28(23-30(32)24-42)25-44(5)38(48)51-39(2,3)4/h8-9,12-13,15-18,22-23,31,49H,7,10-11,14,19-21,25-26H2,1-6H3,(H,43,47).

What are the key properties of tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate?

tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate has a molecular weight of 717.31 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 70290488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).