methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate

C36H37F4N5O6S — CID 121377739

IUPACmethyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccc(F)cc1)c1cc(F)cc(F)c1)c1cncc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C36H37F4N5O6S/c1-21-17-42-18-27(45(21)52(48,49)29-11-9-28(50-2)10-12-29)8-13-30-31(40)19-43-20-32(30)44(36(47)51-3)35(46)34(41)33(22-4-6-24(37)7-5-22)23-14-25(38)16-26(39)15-23/h4-7,9-12,14-16,19-21,27,33-34,42H,8,13,17-18,41H2,1-3H3/t21-,27-,33?,34-/m0/s1
InChIKeyVIJSQTIEHJQIIW-RFDFLTKISA-N
MW743.78 g/mol
LogP4.89
Rot. Bonds11

About methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate

methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate (PubChem CID 121377739) has the molecular formula C36H37F4N5O6S and a molecular weight of 743.78 g/mol. Its IUPAC name is methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate
PubChem CID121377739
Molecular FormulaC36H37F4N5O6S
Molecular Weight743.78 g/mol
Exact Mass743.24
IUPAC Namemethyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccc(F)cc1)c1cc(F)cc(F)c1)c1cncc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C36H37F4N5O6S/c1-21-17-42-18-27(45(21)52(48,49)29-11-9-28(50-2)10-12-29)8-13-30-31(40)19-43-20-32(30)44(36(47)51-3)35(46)34(41)33(22-4-6-24(37)7-5-22)23-14-25(38)16-26(39)15-23/h4-7,9-12,14-16,19-21,27,33-34,42H,8,13,17-18,41H2,1-3H3/t21-,27-,33?,34-/m0/s1
InChIKeyVIJSQTIEHJQIIW-RFDFLTKISA-N
XLogP4.89
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.78
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate (CID 121377739) is methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccc(F)cc1)c1cc(F)cc(F)c1)c1cncc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate?
The InChIKey is VIJSQTIEHJQIIW-RFDFLTKISA-N. The full InChI is InChI=1S/C36H37F4N5O6S/c1-21-17-42-18-27(45(21)52(48,49)29-11-9-28(50-2)10-12-29)8-13-30-31(40)19-43-20-32(30)44(36(47)51-3)35(46)34(41)33(22-4-6-24(37)7-5-22)23-14-25(38)16-26(39)15-23/h4-7,9-12,14-16,19-21,27,33-34,42H,8,13,17-18,41H2,1-3H3/t21-,27-,33?,34-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate?
methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate has a molecular weight of 743.78 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 121377739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).