methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate

C37H44ClFN4O6S — CID 163965708

IUPACmethyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1C[C@@H]1CC12CNC[C@H](C)N2S(=O)(=O)c1ccccc1)C1(c2ccc(Cl)cc2)C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C37H44ClFN4O6S/c1-23-21-40-22-37(43(23)50(46,47)29-9-6-5-7-10-29)20-27(37)17-30-31(39)11-8-12-32(30)41-34(44)33(42-35(45)48-4)36(18-24(2)49-25(3)19-36)26-13-15-28(38)16-14-26/h5-16,23-25,27,33,40H,17-22H2,1-4H3,(H,41,44)(H,42,45)/t23-,24-,25+,27+,33+,36?,37?/m0/s1
InChIKeySLNSISZYOLSQCY-XPKFCXIBSA-N
MW727.30 g/mol
LogP5.65
Rot. Bonds9

About methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (PubChem CID 163965708) has the molecular formula C37H44ClFN4O6S and a molecular weight of 727.30 g/mol. Its IUPAC name is methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
PubChem CID163965708
Molecular FormulaC37H44ClFN4O6S
Molecular Weight727.30 g/mol
Exact Mass726.27
IUPAC Namemethyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1C[C@@H]1CC12CNC[C@H](C)N2S(=O)(=O)c1ccccc1)C1(c2ccc(Cl)cc2)C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C37H44ClFN4O6S/c1-23-21-40-22-37(43(23)50(46,47)29-9-6-5-7-10-29)20-27(37)17-30-31(39)11-8-12-32(30)41-34(44)33(42-35(45)48-4)36(18-24(2)49-25(3)19-36)26-13-15-28(38)16-14-26/h5-16,23-25,27,33,40H,17-22H2,1-4H3,(H,41,44)(H,42,45)/t23-,24-,25+,27+,33+,36?,37?/m0/s1
InChIKeySLNSISZYOLSQCY-XPKFCXIBSA-N
XLogP5.65
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.30
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (CID 163965708) is methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1C[C@@H]1CC12CNC[C@H](C)N2S(=O)(=O)c1ccccc1)C1(c2ccc(Cl)cc2)C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?
The InChIKey is SLNSISZYOLSQCY-XPKFCXIBSA-N. The full InChI is InChI=1S/C37H44ClFN4O6S/c1-23-21-40-22-37(43(23)50(46,47)29-9-6-5-7-10-29)20-27(37)17-30-31(39)11-8-12-32(30)41-34(44)33(42-35(45)48-4)36(18-24(2)49-25(3)19-36)26-13-15-28(38)16-14-26/h5-16,23-25,27,33,40H,17-22H2,1-4H3,(H,41,44)(H,42,45)/t23-,24-,25+,27+,33+,36?,37?/m0/s1.
What are the key properties of methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate has a molecular weight of 727.30 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[2-[[(2R,5S)-4-(benzenesulfonyl)-5-methyl-4,7-diazaspiro[2.5]octan-2-yl]methyl]-3-fluoroanilino]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 163965708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).