methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate

C39H42ClF2N3O6S — CID 159727805

IUPACmethyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccc(OC)cc1)[C@@H](Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C39H42ClF2N3O6S/c1-25-23-43-24-31(45(25)52(48,49)33-18-16-32(50-2)17-19-33)15-20-34-28(5-4-6-36(34)42)22-37(46)38(44-39(47)51-3)35(27-9-11-29(40)12-10-27)21-26-7-13-30(41)14-8-26/h4-14,16-19,25,31,35,38,43H,15,20-24H2,1-3H3,(H,44,47)/t25-,31-,35-,38-/m0/s1
InChIKeyNAVUPBIWUBYHGV-DBNQGKDRSA-N
MW754.30 g/mol
LogP6.47
Rot. Bonds14

About methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate

methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate (PubChem CID 159727805) has the molecular formula C39H42ClF2N3O6S and a molecular weight of 754.30 g/mol. Its IUPAC name is methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate
PubChem CID159727805
Molecular FormulaC39H42ClF2N3O6S
Molecular Weight754.30 g/mol
Exact Mass753.25
IUPAC Namemethyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccc(OC)cc1)[C@@H](Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C39H42ClF2N3O6S/c1-25-23-43-24-31(45(25)52(48,49)33-18-16-32(50-2)17-19-33)15-20-34-28(5-4-6-36(34)42)22-37(46)38(44-39(47)51-3)35(27-9-11-29(40)12-10-27)21-26-7-13-30(41)14-8-26/h4-14,16-19,25,31,35,38,43H,15,20-24H2,1-3H3,(H,44,47)/t25-,31-,35-,38-/m0/s1
InChIKeyNAVUPBIWUBYHGV-DBNQGKDRSA-N
XLogP6.47
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.30
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate with MolForge

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Related Compounds

methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate
CID 158951885
methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate
CID 147463053
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 161131173
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
CID 123289058
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide
CID 144785918
methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate
CID 146819365
(3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one
CID 146748569
2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
CID 123404415
methyl N-[(1S,2S)-4-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 149412737
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123737433
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 123684551
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 154927149

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate (CID 159727805) is methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccc(OC)cc1)[C@@H](Cc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate?
The InChIKey is NAVUPBIWUBYHGV-DBNQGKDRSA-N. The full InChI is InChI=1S/C39H42ClF2N3O6S/c1-25-23-43-24-31(45(25)52(48,49)33-18-16-32(50-2)17-19-33)15-20-34-28(5-4-6-36(34)42)22-37(46)38(44-39(47)51-3)35(27-9-11-29(40)12-10-27)21-26-7-13-30(41)14-8-26/h4-14,16-19,25,31,35,38,43H,15,20-24H2,1-3H3,(H,44,47)/t25-,31-,35-,38-/m0/s1.
What are the key properties of methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate?
methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate has a molecular weight of 754.30 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 159727805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).