(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

C35H43F3N4O4S — CID 121388540

IUPAC(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC[C@H]2CNC[C@@H](C)N2S(=O)(=O)c2ccc(F)cc2)C[C@H](C)O1
InChIInChI=1S/C35H43F3N4O4S/c1-21-19-40-20-28(42(21)47(44,45)29-14-11-27(37)12-15-29)13-16-30-31(38)5-4-6-32(30)41-35(43)34(39)33(24-7-9-26(36)10-8-24)25-17-22(2)46-23(3)18-25/h4-12,14-15,21-23,25,28,33-34,40H,13,16-20,39H2,1-3H3,(H,41,43)/t21-,22-,23+,25?,28+,33+,34+/m1/s1
InChIKeyZAULLJRLFXBEBZ-WUUCXSRNSA-N
MW672.81 g/mol
LogP5.34
Rot. Bonds10

About (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 121388540) has the molecular formula C35H43F3N4O4S and a molecular weight of 672.81 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
PubChem CID121388540
Molecular FormulaC35H43F3N4O4S
Molecular Weight672.81 g/mol
Exact Mass672.30
IUPAC Name(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC[C@H]2CNC[C@@H](C)N2S(=O)(=O)c2ccc(F)cc2)C[C@H](C)O1
InChIInChI=1S/C35H43F3N4O4S/c1-21-19-40-20-28(42(21)47(44,45)29-14-11-27(37)12-15-29)13-16-30-31(38)5-4-6-32(30)41-35(43)34(39)33(24-7-9-26(36)10-8-24)25-17-22(2)46-23(3)18-25/h4-12,14-15,21-23,25,28,33-34,40H,13,16-20,39H2,1-3H3,(H,41,43)/t21-,22-,23+,25?,28+,33+,34+/m1/s1
InChIKeyZAULLJRLFXBEBZ-WUUCXSRNSA-N
XLogP5.34
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (CID 121388540) is (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is C[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC[C@H]2CNC[C@@H](C)N2S(=O)(=O)c2ccc(F)cc2)C[C@H](C)O1.
What is the InChIKey of (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is ZAULLJRLFXBEBZ-WUUCXSRNSA-N. The full InChI is InChI=1S/C35H43F3N4O4S/c1-21-19-40-20-28(42(21)47(44,45)29-14-11-27(37)12-15-29)13-16-30-31(38)5-4-6-32(30)41-35(43)34(39)33(24-7-9-26(36)10-8-24)25-17-22(2)46-23(3)18-25/h4-12,14-15,21-23,25,28,33-34,40H,13,16-20,39H2,1-3H3,(H,41,43)/t21-,22-,23+,25?,28+,33+,34+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 672.81 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 121388540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).