tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate

C42H54ClN7O6 — CID 59404665

IUPACtert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]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)cc3CCc3nn[nH]n3)C2)c1
InChIInChI=1S/C42H54ClN7O6/c1-7-28-12-8-13-31(24-28)37-34(15-9-16-35(37)43)42(54,21-11-22-44-39(52)55-6)32-14-10-23-50(27-32)38(51)33-19-17-29(26-49(5)40(53)56-41(2,3)4)25-30(33)18-20-36-45-47-48-46-36/h8-9,12-13,15-17,19,24-25,32,54H,7,10-11,14,18,20-23,26-27H2,1-6H3,(H,44,52)(H,45,46,47,48)/t32-,42?/m1/s1
InChIKeyGFEYVXNFMPVMOI-JYQLQLLISA-N
MW788.39 g/mol
LogP7.11
Rot. Bonds14

About tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 59404665) has the molecular formula C42H54ClN7O6 and a molecular weight of 788.39 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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate
PubChem CID59404665
Molecular FormulaC42H54ClN7O6
Molecular Weight788.39 g/mol
Exact Mass787.38
IUPAC Nametert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]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)cc3CCc3nn[nH]n3)C2)c1
InChIInChI=1S/C42H54ClN7O6/c1-7-28-12-8-13-31(24-28)37-34(15-9-16-35(37)43)42(54,21-11-22-44-39(52)55-6)32-14-10-23-50(27-32)38(51)33-19-17-29(26-49(5)40(53)56-41(2,3)4)25-30(33)18-20-36-45-47-48-46-36/h8-9,12-13,15-17,19,24-25,32,54H,7,10-11,14,18,20-23,26-27H2,1-6H3,(H,44,52)(H,45,46,47,48)/t32-,42?/m1/s1
InChIKeyGFEYVXNFMPVMOI-JYQLQLLISA-N
XLogP7.11
TPSA162.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.39
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate with MolForge

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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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate (CID 59404665) is tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]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)cc3CCc3nn[nH]n3)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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is GFEYVXNFMPVMOI-JYQLQLLISA-N. The full InChI is InChI=1S/C42H54ClN7O6/c1-7-28-12-8-13-31(24-28)37-34(15-9-16-35(37)43)42(54,21-11-22-44-39(52)55-6)32-14-10-23-50(27-32)38(51)33-19-17-29(26-49(5)40(53)56-41(2,3)4)25-30(33)18-20-36-45-47-48-46-36/h8-9,12-13,15-17,19,24-25,32,54H,7,10-11,14,18,20-23,26-27H2,1-6H3,(H,44,52)(H,45,46,47,48)/t32-,42?/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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 788.39 g/mol, XLogP of 7.11, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 59404665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).