methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate

C33H46ClFN4O6S — CID 126685233

IUPACmethyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNC(C)CCCS(=O)(=O)N1)[C@@H](c1ccc(Cl)cc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C33H46ClFN4O6S/c1-21-7-6-18-46(42,43)39-25(20-36-21)14-15-26-27(35)8-5-9-28(26)37-31(40)30(38-32(41)44-4)29(22-10-12-24(34)13-11-22)23-16-17-45-33(2,3)19-23/h5,8-13,21,23,25,29-30,36,39H,6-7,14-20H2,1-4H3,(H,37,40)(H,38,41)/t21?,23-,25-,29-,30-/m0/s1
InChIKeyINHLSCZPKABODQ-GRZGLCMJSA-N
MW681.27 g/mol
LogP5.12
Rot. Bonds9

About methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate

methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate (PubChem CID 126685233) has the molecular formula C33H46ClFN4O6S and a molecular weight of 681.27 g/mol. Its IUPAC name is methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate
PubChem CID126685233
Molecular FormulaC33H46ClFN4O6S
Molecular Weight681.27 g/mol
Exact Mass680.28
IUPAC Namemethyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNC(C)CCCS(=O)(=O)N1)[C@@H](c1ccc(Cl)cc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C33H46ClFN4O6S/c1-21-7-6-18-46(42,43)39-25(20-36-21)14-15-26-27(35)8-5-9-28(26)37-31(40)30(38-32(41)44-4)29(22-10-12-24(34)13-11-22)23-16-17-45-33(2,3)19-23/h5,8-13,21,23,25,29-30,36,39H,6-7,14-20H2,1-4H3,(H,37,40)(H,38,41)/t21?,23-,25-,29-,30-/m0/s1
InChIKeyINHLSCZPKABODQ-GRZGLCMJSA-N
XLogP5.12
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.27
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate (CID 126685233) is methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNC(C)CCCS(=O)(=O)N1)[C@@H](c1ccc(Cl)cc1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate?
The InChIKey is INHLSCZPKABODQ-GRZGLCMJSA-N. The full InChI is InChI=1S/C33H46ClFN4O6S/c1-21-7-6-18-46(42,43)39-25(20-36-21)14-15-26-27(35)8-5-9-28(26)37-31(40)30(38-32(41)44-4)29(22-10-12-24(34)13-11-22)23-16-17-45-33(2,3)19-23/h5,8-13,21,23,25,29-30,36,39H,6-7,14-20H2,1-4H3,(H,37,40)(H,38,41)/t21?,23-,25-,29-,30-/m0/s1.
What are the key properties of methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate?
methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 681.27 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126685233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).