[(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C40H48N14O8S2 — CID 161382506

IUPAC[(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC=Cc1ncccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.CCc1ncccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C
InChIInChI=1S/C20H25N7O4S.C20H23N7O4S/c2*1-6-15-14(8-7-11-21-15)13(3)31-20(28)23-19-18(24-26-27(19)4)17-10-9-16(12(2)22-17)25-32(5,29)30/h7-11,13,25H,6H2,1-5H3,(H,23,28);6-11,13,25H,1H2,2-5H3,(H,23,28)/t2*13-/m11/s1
InChIKeyVRXCNHTVUSUITI-DKAPBGRZSA-N
MW917.05 g/mol
LogP5.73
Rot. Bonds14

About [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 161382506) has the molecular formula C40H48N14O8S2 and a molecular weight of 917.05 g/mol. Its IUPAC name is [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID161382506
Molecular FormulaC40H48N14O8S2
Molecular Weight917.05 g/mol
Exact Mass916.32
IUPAC Name[(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC=Cc1ncccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.CCc1ncccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C
InChIInChI=1S/C20H25N7O4S.C20H23N7O4S/c2*1-6-15-14(8-7-11-21-15)13(3)31-20(28)23-19-18(24-26-27(19)4)17-10-9-16(12(2)22-17)25-32(5,29)30/h7-11,13,25H,6H2,1-5H3,(H,23,28);6-11,13,25H,1H2,2-5H3,(H,23,28)/t2*13-/m11/s1
InChIKeyVRXCNHTVUSUITI-DKAPBGRZSA-N
XLogP5.73
TPSA281.98 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.05
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge

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Related Compounds

Preparation of (R)-1-(2,5-difluoropyridin-3-yl)ethyl (4-(5-(1-cyanocyclopropane-1-carboxamido)-6-methylpyridin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 162377618
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 166573216
Preparation of (R)-1-(2-chloro-5-fluoropyridin-3-yl)ethyl (4-(5-acetamidopyridin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 168835627
[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384814
[(1S)-1-[4-[5-(ethylsulfonylamino)-2-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-6-methyl-3-pyridinyl]phenyl]-2,2-difluoroethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
CID 156384815
[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384827
[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384832
[(1R)-1-(2,5-difluoro-4-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384833
1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384841
1-(4-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384849
1-(3-fluoro-4-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384850
[(1S)-2,2-difluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384855

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 161382506) is [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C=Cc1ncccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.CCc1ncccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.
What is the InChIKey of [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is VRXCNHTVUSUITI-DKAPBGRZSA-N. The full InChI is InChI=1S/C20H25N7O4S.C20H23N7O4S/c2*1-6-15-14(8-7-11-21-15)13(3)31-20(28)23-19-18(24-26-27(19)4)17-10-9-16(12(2)22-17)25-32(5,29)30/h7-11,13,25H,6H2,1-5H3,(H,23,28);6-11,13,25H,1H2,2-5H3,(H,23,28)/t2*13-/m11/s1.
What are the key properties of [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 917.05 g/mol, XLogP of 5.73, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 161382506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).