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

C53H45F2N7O7S2 — CID 163687155

IUPAC4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(phenylcarbamoyl)-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)Nc3ccccc3)cc2C(=O)Nc2nccs2)s1
InChIInChI=1S/C53H45F2N7O7S2/c1-27(18-36-26-57-53(71-36)62-50(67)43-21-30(51(68)69)9-15-37(43)39-22-31(24-44(54)28(39)2)47(64)59-34-10-11-34)19-41-40(23-32(25-45(41)55)48(65)60-35-12-13-35)38-14-8-29(46(63)58-33-6-4-3-5-7-33)20-42(38)49(66)61-52-56-16-17-70-52/h3-9,14-17,20-27,34-35H,10-13,18-19H2,1-2H3,(H,58,63)(H,59,64)(H,60,65)(H,68,69)(H,56,61,66)(H,57,62,67)/t27-/m0/s1
InChIKeyJPVJHGLNSMVAJG-MHZLTWQESA-N
MW994.11 g/mol
LogP10.18
Rot. Bonds17

About 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(phenylcarbamoyl)-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-(phenylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 163687155) has the molecular formula C53H45F2N7O7S2 and a molecular weight of 994.11 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(phenylcarbamoyl)-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-(phenylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid
PubChem CID163687155
Molecular FormulaC53H45F2N7O7S2
Molecular Weight994.11 g/mol
Exact Mass993.28
IUPAC Name4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(phenylcarbamoyl)-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)Nc3ccccc3)cc2C(=O)Nc2nccs2)s1
InChIInChI=1S/C53H45F2N7O7S2/c1-27(18-36-26-57-53(71-36)62-50(67)43-21-30(51(68)69)9-15-37(43)39-22-31(24-44(54)28(39)2)47(64)59-34-10-11-34)19-41-40(23-32(25-45(41)55)48(65)60-35-12-13-35)38-14-8-29(46(63)58-33-6-4-3-5-7-33)20-42(38)49(66)61-52-56-16-17-70-52/h3-9,14-17,20-27,34-35H,10-13,18-19H2,1-2H3,(H,58,63)(H,59,64)(H,60,65)(H,68,69)(H,56,61,66)(H,57,62,67)/t27-/m0/s1
InChIKeyJPVJHGLNSMVAJG-MHZLTWQESA-N
XLogP10.18
TPSA208.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.11
LogP ≤ 510.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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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-(phenylcarbamoyl)-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-(phenylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid (CID 163687155) is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-(phenylcarbamoyl)-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-(phenylcarbamoyl)-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-(phenylcarbamoyl)-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)Nc3ccccc3)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-(phenylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is JPVJHGLNSMVAJG-MHZLTWQESA-N. The full InChI is InChI=1S/C53H45F2N7O7S2/c1-27(18-36-26-57-53(71-36)62-50(67)43-21-30(51(68)69)9-15-37(43)39-22-31(24-44(54)28(39)2)47(64)59-34-10-11-34)19-41-40(23-32(25-45(41)55)48(65)60-35-12-13-35)38-14-8-29(46(63)58-33-6-4-3-5-7-33)20-42(38)49(66)61-52-56-16-17-70-52/h3-9,14-17,20-27,34-35H,10-13,18-19H2,1-2H3,(H,58,63)(H,59,64)(H,60,65)(H,68,69)(H,56,61,66)(H,57,62,67)/t27-/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-(phenylcarbamoyl)-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-(phenylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 994.11 g/mol, XLogP of 10.18, 17 rotatable bonds, 6 hydrogen bond donors, and 10 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-(phenylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 163687155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).