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

C40H49ClN4O6 — CID 70870329

IUPACtert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3C#N)C2)c1
InChIInChI=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)/t31-,40?/m1/s1
InChIKeyHURYZWMQAJHNGJ-NAEFBPSXSA-N
MW717.31 g/mol
LogP7.68
Rot. Bonds11

About tert-butyl N-[[4-[(3R)-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-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate (PubChem CID 70870329) has the molecular formula C40H49ClN4O6 and a molecular weight of 717.31 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate
PubChem CID70870329
Molecular FormulaC40H49ClN4O6
Molecular Weight717.31 g/mol
Exact Mass716.33
IUPAC Nametert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3C#N)C2)c1
InChIInChI=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)/t31-,40?/m1/s1
InChIKeyHURYZWMQAJHNGJ-NAEFBPSXSA-N
XLogP7.68
TPSA132.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.31
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3R)-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-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate (CID 70870329) is tert-butyl N-[[4-[(3R)-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-[(3R)-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-[(3R)-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)[C@@H]2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3C#N)C2)c1.
What is the InChIKey of tert-butyl N-[[4-[(3R)-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-NAEFBPSXSA-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)/t31-,40?/m1/s1.
What are the key properties of tert-butyl N-[[4-[(3R)-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-[(3R)-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-[(3R)-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 70870329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).