methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate

C36H46F3N3O7S — CID 59280375

IUPACmethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H46F3N3O7S/c1-25(2)21-22-42(50(47,48)30-19-17-26(23-43)18-20-30)29(24-44)15-10-16-31(36(37,38)39)40-34(45)33(41-35(46)49-3)32(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,17-20,25,29,31-33,43-44H,10,15-16,21-24H2,1-3H3,(H,40,45)(H,41,46)/t29-,31+,33-/m0/s1
InChIKeyIWCVCHNCVIXQHM-VLDRXUDMSA-N
MW721.84 g/mol
LogP5.35
Rot. Bonds18

About methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 59280375) has the molecular formula C36H46F3N3O7S and a molecular weight of 721.84 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate
PubChem CID59280375
Molecular FormulaC36H46F3N3O7S
Molecular Weight721.84 g/mol
Exact Mass721.30
IUPAC Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H46F3N3O7S/c1-25(2)21-22-42(50(47,48)30-19-17-26(23-43)18-20-30)29(24-44)15-10-16-31(36(37,38)39)40-34(45)33(41-35(46)49-3)32(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,17-20,25,29,31-33,43-44H,10,15-16,21-24H2,1-3H3,(H,40,45)(H,41,46)/t29-,31+,33-/m0/s1
InChIKeyIWCVCHNCVIXQHM-VLDRXUDMSA-N
XLogP5.35
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.84
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate (CID 59280375) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is IWCVCHNCVIXQHM-VLDRXUDMSA-N. The full InChI is InChI=1S/C36H46F3N3O7S/c1-25(2)21-22-42(50(47,48)30-19-17-26(23-43)18-20-30)29(24-44)15-10-16-31(36(37,38)39)40-34(45)33(41-35(46)49-3)32(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,17-20,25,29,31-33,43-44H,10,15-16,21-24H2,1-3H3,(H,40,45)(H,41,46)/t29-,31+,33-/m0/s1.
What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 721.84 g/mol, XLogP of 5.35, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 59280375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).