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

C51H47F2N7O7S2 — CID 163873051

IUPAC3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]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)NCC3CC3)cc2C(=O)Nc2nccs2)s1
InChIInChI=1S/C51H47F2N7O7S2/c1-25(15-34-24-56-51(69-34)60-48(65)41-18-29(49(66)67)6-12-35(41)37-19-30(21-42(52)26(37)2)45(62)57-32-7-8-32)16-39-38(20-31(22-43(39)53)46(63)58-33-9-10-33)36-11-5-28(44(61)55-23-27-3-4-27)17-40(36)47(64)59-50-54-13-14-68-50/h5-6,11-14,17-22,24-25,27,32-33H,3-4,7-10,15-16,23H2,1-2H3,(H,55,61)(H,57,62)(H,58,63)(H,66,67)(H,54,59,64)(H,56,60,65)/t25-/m0/s1
InChIKeyPMMOXCUNXMECRC-VWLOTQADSA-N
MW972.11 g/mol
LogP9.07
Rot. Bonds18

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

3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid (PubChem CID 163873051) has the molecular formula C51H47F2N7O7S2 and a molecular weight of 972.11 g/mol. Its IUPAC name is 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid
PubChem CID163873051
Molecular FormulaC51H47F2N7O7S2
Molecular Weight972.11 g/mol
Exact Mass971.29
IUPAC Name3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]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)NCC3CC3)cc2C(=O)Nc2nccs2)s1
InChIInChI=1S/C51H47F2N7O7S2/c1-25(15-34-24-56-51(69-34)60-48(65)41-18-29(49(66)67)6-12-35(41)37-19-30(21-42(52)26(37)2)45(62)57-32-7-8-32)16-39-38(20-31(22-43(39)53)46(63)58-33-9-10-33)36-11-5-28(44(61)55-23-27-3-4-27)17-40(36)47(64)59-50-54-13-14-68-50/h5-6,11-14,17-22,24-25,27,32-33H,3-4,7-10,15-16,23H2,1-2H3,(H,55,61)(H,57,62)(H,58,63)(H,66,67)(H,54,59,64)(H,56,60,65)/t25-/m0/s1
InChIKeyPMMOXCUNXMECRC-VWLOTQADSA-N
XLogP9.07
TPSA208.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.11
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid?
The IUPAC name of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid (CID 163873051) is 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid.
What is the SMILES notation for 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid?
The canonical SMILES for 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]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)NCC3CC3)cc2C(=O)Nc2nccs2)s1.
What is the InChIKey of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid?
The InChIKey is PMMOXCUNXMECRC-VWLOTQADSA-N. The full InChI is InChI=1S/C51H47F2N7O7S2/c1-25(15-34-24-56-51(69-34)60-48(65)41-18-29(49(66)67)6-12-35(41)37-19-30(21-42(52)26(37)2)45(62)57-32-7-8-32)16-39-38(20-31(22-43(39)53)46(63)58-33-9-10-33)36-11-5-28(44(61)55-23-27-3-4-27)17-40(36)47(64)59-50-54-13-14-68-50/h5-6,11-14,17-22,24-25,27,32-33H,3-4,7-10,15-16,23H2,1-2H3,(H,55,61)(H,57,62)(H,58,63)(H,66,67)(H,54,59,64)(H,56,60,65)/t25-/m0/s1.
What are the key properties of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid?
3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid has a molecular weight of 972.11 g/mol, XLogP of 9.07, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(cyclopropylmethylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-6-fluorophenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid is sourced from PubChem (CID 163873051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).