[(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid

C34H39F3N4O6S — CID 146619752

IUPAC[(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid
SMILESC[C@@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N(C)C(=O)O)C2(c3ccc(F)c(F)c3)CCOCC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H39F3N4O6S/c1-22-20-38-21-24(41(22)48(45,46)25-7-4-3-5-8-25)12-13-26-27(35)9-6-10-30(26)39-32(42)31(40(2)33(43)44)34(15-17-47-18-16-34)23-11-14-28(36)29(37)19-23/h3-11,14,19,22,24,31,38H,12-13,15-18,20-21H2,1-2H3,(H,39,42)(H,43,44)/t22-,24+,31-/m1/s1
InChIKeyQFKZBVPYAFCRBW-VGNCIJBISA-N
MW688.77 g/mol
LogP4.75
Rot. Bonds10

About [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid

[(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid (PubChem CID 146619752) has the molecular formula C34H39F3N4O6S and a molecular weight of 688.77 g/mol. Its IUPAC name is [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid
PubChem CID146619752
Molecular FormulaC34H39F3N4O6S
Molecular Weight688.77 g/mol
Exact Mass688.25
IUPAC Name[(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid
SMILESC[C@@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N(C)C(=O)O)C2(c3ccc(F)c(F)c3)CCOCC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H39F3N4O6S/c1-22-20-38-21-24(41(22)48(45,46)25-7-4-3-5-8-25)12-13-26-27(35)9-6-10-30(26)39-32(42)31(40(2)33(43)44)34(15-17-47-18-16-34)23-11-14-28(36)29(37)19-23/h3-11,14,19,22,24,31,38H,12-13,15-18,20-21H2,1-2H3,(H,39,42)(H,43,44)/t22-,24+,31-/m1/s1
InChIKeyQFKZBVPYAFCRBW-VGNCIJBISA-N
XLogP4.75
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.77
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid (CID 146619752) is [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid is C[C@@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N(C)C(=O)O)C2(c3ccc(F)c(F)c3)CCOCC2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid?
The InChIKey is QFKZBVPYAFCRBW-VGNCIJBISA-N. The full InChI is InChI=1S/C34H39F3N4O6S/c1-22-20-38-21-24(41(22)48(45,46)25-7-4-3-5-8-25)12-13-26-27(35)9-6-10-30(26)39-32(42)31(40(2)33(43)44)34(15-17-47-18-16-34)23-11-14-28(36)29(37)19-23/h3-11,14,19,22,24,31,38H,12-13,15-18,20-21H2,1-2H3,(H,39,42)(H,43,44)/t22-,24+,31-/m1/s1.
What are the key properties of [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid?
[(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 688.77 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(3,4-difluorophenyl)oxan-4-yl]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 146619752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).