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

C34H37F4N3O5S — CID 149412737

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@@H](C)N1S(=O)(=O)C1CC1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C34H37F4N3O5S/c1-20-18-39-19-27(41(20)47(44,45)28-11-12-28)10-13-29-22(4-3-5-30(29)38)16-31(42)33(40-34(43)46-2)32(21-6-8-24(35)9-7-21)23-14-25(36)17-26(37)15-23/h3-9,14-15,17,20,27-28,32-33,39H,10-13,16,18-19H2,1-2H3,(H,40,43)/t20-,27+,32?,33-/m1/s1
InChIKeyYROSCOKPIOHBBY-GTNSAPSMSA-N
MW675.75 g/mol
LogP5.00
Rot. Bonds12

About 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

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 (PubChem CID 149412737) has the molecular formula C34H37F4N3O5S and a molecular weight of 675.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID149412737
Molecular FormulaC34H37F4N3O5S
Molecular Weight675.75 g/mol
Exact Mass675.24
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@@H](C)N1S(=O)(=O)C1CC1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C34H37F4N3O5S/c1-20-18-39-19-27(41(20)47(44,45)28-11-12-28)10-13-29-22(4-3-5-30(29)38)16-31(42)33(40-34(43)46-2)32(21-6-8-24(35)9-7-21)23-14-25(36)17-26(37)15-23/h3-9,14-15,17,20,27-28,32-33,39H,10-13,16,18-19H2,1-2H3,(H,40,43)/t20-,27+,32?,33-/m1/s1
InChIKeyYROSCOKPIOHBBY-GTNSAPSMSA-N
XLogP5.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.75
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate
CID 159434372
(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
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,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
(2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide
CID 121377958
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
(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one
CID 146802527
methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 123560918
methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate
CID 123152904
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 159577495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@@H](C)N1S(=O)(=O)C1CC1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of 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?
The InChIKey is YROSCOKPIOHBBY-GTNSAPSMSA-N. The full InChI is InChI=1S/C34H37F4N3O5S/c1-20-18-39-19-27(41(20)47(44,45)28-11-12-28)10-13-29-22(4-3-5-30(29)38)16-31(42)33(40-34(43)46-2)32(21-6-8-24(35)9-7-21)23-14-25(36)17-26(37)15-23/h3-9,14-15,17,20,27-28,32-33,39H,10-13,16,18-19H2,1-2H3,(H,40,43)/t20-,27+,32?,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 675.75 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149412737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).