(3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one

C36H45F2N3O4S — CID 153129224

IUPAC(3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CNC[C@@H](C)N2S(=O)(=O)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C36H45F2N3O4S/c1-23-21-40-22-30(41(23)46(43,44)31-9-5-4-6-10-31)16-17-32-27(8-7-11-33(32)38)20-34(42)36(39)35(26-12-14-29(37)15-13-26)28-18-24(2)45-25(3)19-28/h4-15,23-25,28,30,35-36,40H,16-22,39H2,1-3H3/t23-,24-,25+,28?,30+,35+,36-/m1/s1
InChIKeyVWKCEYYOOLLNMT-ORCCEZOLSA-N
MW653.84 g/mol
LogP5.37
Rot. Bonds11

About (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one

(3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one (PubChem CID 153129224) has the molecular formula C36H45F2N3O4S and a molecular weight of 653.84 g/mol. Its IUPAC name is (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one
PubChem CID153129224
Molecular FormulaC36H45F2N3O4S
Molecular Weight653.84 g/mol
Exact Mass653.31
IUPAC Name(3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CNC[C@@H](C)N2S(=O)(=O)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C36H45F2N3O4S/c1-23-21-40-22-30(41(23)46(43,44)31-9-5-4-6-10-31)16-17-32-27(8-7-11-33(32)38)20-34(42)36(39)35(26-12-14-29(37)15-13-26)28-18-24(2)45-25(3)19-28/h4-15,23-25,28,30,35-36,40H,16-22,39H2,1-3H3/t23-,24-,25+,28?,30+,35+,36-/m1/s1
InChIKeyVWKCEYYOOLLNMT-ORCCEZOLSA-N
XLogP5.37
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.84
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one with MolForge

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Related Compounds

(3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one
CID 160771758
(1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one
CID 157292022
(3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one
CID 158605254
(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
(3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one
CID 159610394
(2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide
CID 121377930
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-[(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
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
(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-[(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
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123832138

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one?
The IUPAC name of (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one (CID 153129224) is (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one.
What is the SMILES notation for (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one?
The canonical SMILES for (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one is C[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CNC[C@@H](C)N2S(=O)(=O)c2ccccc2)C[C@H](C)O1.
What is the InChIKey of (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one?
The InChIKey is VWKCEYYOOLLNMT-ORCCEZOLSA-N. The full InChI is InChI=1S/C36H45F2N3O4S/c1-23-21-40-22-30(41(23)46(43,44)31-9-5-4-6-10-31)16-17-32-27(8-7-11-33(32)38)20-34(42)36(39)35(26-12-14-29(37)15-13-26)28-18-24(2)45-25(3)19-28/h4-15,23-25,28,30,35-36,40H,16-22,39H2,1-3H3/t23-,24-,25+,28?,30+,35+,36-/m1/s1.
What are the key properties of (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one?
(3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one has a molecular weight of 653.84 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 153129224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).