methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate

C35H43ClFN5O6S — CID 123414150

IUPACmethyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CN(C)C2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)c1ccnc(OC(C)C)c1
InChIInChI=1S/C35H43ClFN5O6S/c1-22(2)48-31-19-24(16-17-38-31)32(23-10-12-25(36)13-11-23)33(40-35(44)47-4)34(43)39-30-9-5-8-29(37)28(30)15-14-27-20-41(3)26-7-6-18-49(45,46)42(27)21-26/h5,8-13,16-17,19,22,26-27,32-33H,6-7,14-15,18,20-21H2,1-4H3,(H,39,43)(H,40,44)
InChIKeyUWALPTVAIBCZCA-UHFFFAOYSA-N
MW716.28 g/mol
LogP5.20
Rot. Bonds11

About methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate

methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate (PubChem CID 123414150) has the molecular formula C35H43ClFN5O6S and a molecular weight of 716.28 g/mol. Its IUPAC name is methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate
PubChem CID123414150
Molecular FormulaC35H43ClFN5O6S
Molecular Weight716.28 g/mol
Exact Mass715.26
IUPAC Namemethyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CN(C)C2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)c1ccnc(OC(C)C)c1
InChIInChI=1S/C35H43ClFN5O6S/c1-22(2)48-31-19-24(16-17-38-31)32(23-10-12-25(36)13-11-23)33(40-35(44)47-4)34(43)39-30-9-5-8-29(37)28(30)15-14-27-20-41(3)26-7-6-18-49(45,46)42(27)21-26/h5,8-13,16-17,19,22,26-27,32-33H,6-7,14-15,18,20-21H2,1-4H3,(H,39,43)(H,40,44)
InChIKeyUWALPTVAIBCZCA-UHFFFAOYSA-N
XLogP5.20
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.28
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate (CID 123414150) is methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CN(C)C2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)c1ccnc(OC(C)C)c1.
What is the InChIKey of methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate?
The InChIKey is UWALPTVAIBCZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClFN5O6S/c1-22(2)48-31-19-24(16-17-38-31)32(23-10-12-25(36)13-11-23)33(40-35(44)47-4)34(43)39-30-9-5-8-29(37)28(30)15-14-27-20-41(3)26-7-6-18-49(45,46)42(27)21-26/h5,8-13,16-17,19,22,26-27,32-33H,6-7,14-15,18,20-21H2,1-4H3,(H,39,43)(H,40,44).
What are the key properties of methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate?
methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate has a molecular weight of 716.28 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate is sourced from PubChem (CID 123414150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).