N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide

C32H33F2N5O4S — CID 57496099

IUPACN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)[C@H]3CCCN3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C32H33F2N5O4S/c1-18-17-44-31(37-18)27-5-3-8-39(27)32(42)22-14-20(13-21(15-22)30-36-7-9-43-30)29(41)38-26(28(40)25-4-2-6-35-25)12-19-10-23(33)16-24(34)11-19/h7,9-11,13-17,25-28,35,40H,2-6,8,12H2,1H3,(H,38,41)/t25-,26+,27-,28+/m1/s1
InChIKeyMCHPHQJIVBJPAV-GCFVYEKYSA-N
MW621.71 g/mol
LogP4.82
Rot. Bonds9

About N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide

N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 57496099) has the molecular formula C32H33F2N5O4S and a molecular weight of 621.71 g/mol. Its IUPAC name is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
PubChem CID57496099
Molecular FormulaC32H33F2N5O4S
Molecular Weight621.71 g/mol
Exact Mass621.22
IUPAC NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)[C@H]3CCCN3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C32H33F2N5O4S/c1-18-17-44-31(37-18)27-5-3-8-39(27)32(42)22-14-20(13-21(15-22)30-36-7-9-43-30)29(41)38-26(28(40)25-4-2-6-35-25)12-19-10-23(33)16-24(34)11-19/h7,9-11,13-17,25-28,35,40H,2-6,8,12H2,1H3,(H,38,41)/t25-,26+,27-,28+/m1/s1
InChIKeyMCHPHQJIVBJPAV-GCFVYEKYSA-N
XLogP4.82
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.71
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide 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 N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
The IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (CID 57496099) is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)[C@H]3CCCN3)cc(-c3ncco3)c2)n1.
What is the InChIKey of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
The InChIKey is MCHPHQJIVBJPAV-GCFVYEKYSA-N. The full InChI is InChI=1S/C32H33F2N5O4S/c1-18-17-44-31(37-18)27-5-3-8-39(27)32(42)22-14-20(13-21(15-22)30-36-7-9-43-30)29(41)38-26(28(40)25-4-2-6-35-25)12-19-10-23(33)16-24(34)11-19/h7,9-11,13-17,25-28,35,40H,2-6,8,12H2,1H3,(H,38,41)/t25-,26+,27-,28+/m1/s1.
What are the key properties of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 621.71 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 57496099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).