4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid

C53H52F2N8O7S2 — CID 163445027

IUPAC4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1ncc(C[C@H](C)Cc2c(F)cc(C(=O)NC3CC3)cc2-c2ccc(C(=O)NCCN3CCCC3)cc2C(=O)Nc2nccs2)s1
InChIInChI=1S/C53H52F2N8O7S2/c1-28(19-36-27-58-53(72-36)62-50(68)43-22-31(51(69)70)6-12-37(43)39-23-32(25-44(54)29(39)2)47(65)59-34-7-8-34)20-41-40(24-33(26-45(41)55)48(66)60-35-9-10-35)38-11-5-30(46(64)56-13-17-63-15-3-4-16-63)21-42(38)49(67)61-52-57-14-18-71-52/h5-6,11-12,14,18,21-28,34-35H,3-4,7-10,13,15-17,19-20H2,1-2H3,(H,56,64)(H,59,65)(H,60,66)(H,69,70)(H,57,61,67)(H,58,62,68)/t28-/m0/s1
InChIKeyBBUHHEYLWQLMBD-NDEPHWFRSA-N
MW1015.18 g/mol
LogP8.75
Rot. Bonds19

About 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 163445027) has the molecular formula C53H52F2N8O7S2 and a molecular weight of 1015.18 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid
PubChem CID163445027
Molecular FormulaC53H52F2N8O7S2
Molecular Weight1015.18 g/mol
Exact Mass1014.34
IUPAC Name4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1ncc(C[C@H](C)Cc2c(F)cc(C(=O)NC3CC3)cc2-c2ccc(C(=O)NCCN3CCCC3)cc2C(=O)Nc2nccs2)s1
InChIInChI=1S/C53H52F2N8O7S2/c1-28(19-36-27-58-53(72-36)62-50(68)43-22-31(51(69)70)6-12-37(43)39-23-32(25-44(54)29(39)2)47(65)59-34-7-8-34)20-41-40(24-33(26-45(41)55)48(66)60-35-9-10-35)38-11-5-30(46(64)56-13-17-63-15-3-4-16-63)21-42(38)49(67)61-52-57-14-18-71-52/h5-6,11-12,14,18,21-28,34-35H,3-4,7-10,13,15-17,19-20H2,1-2H3,(H,56,64)(H,59,65)(H,60,66)(H,69,70)(H,57,61,67)(H,58,62,68)/t28-/m0/s1
InChIKeyBBUHHEYLWQLMBD-NDEPHWFRSA-N
XLogP8.75
TPSA211.82 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.18
LogP ≤ 58.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic 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 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid (CID 163445027) is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1ncc(C[C@H](C)Cc2c(F)cc(C(=O)NC3CC3)cc2-c2ccc(C(=O)NCCN3CCCC3)cc2C(=O)Nc2nccs2)s1.
What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is BBUHHEYLWQLMBD-NDEPHWFRSA-N. The full InChI is InChI=1S/C53H52F2N8O7S2/c1-28(19-36-27-58-53(72-36)62-50(68)43-22-31(51(69)70)6-12-37(43)39-23-32(25-44(54)29(39)2)47(65)59-34-7-8-34)20-41-40(24-33(26-45(41)55)48(66)60-35-9-10-35)38-11-5-30(46(64)56-13-17-63-15-3-4-16-63)21-42(38)49(67)61-52-57-14-18-71-52/h5-6,11-12,14,18,21-28,34-35H,3-4,7-10,13,15-17,19-20H2,1-2H3,(H,56,64)(H,59,65)(H,60,66)(H,69,70)(H,57,61,67)(H,58,62,68)/t28-/m0/s1.
What are the key properties of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 1015.18 g/mol, XLogP of 8.75, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(2-pyrrolidin-1-ylethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 163445027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).