3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)-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

C53H53F2N7O7S2 — CID 149319087

About 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)-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-(3,3-dimethylbutan-2-ylcarbamoyl)-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 149319087) has the molecular formula C53H53F2N7O7S2 and a molecular weight of 1002.18 g/mol. Its IUPAC name is 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)-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 Name: 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)-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: 149319087
• Molecular Formula: C53H53F2N7O7S2
• Molecular Weight: 1002.18 g/mol
• Exact Mass: 1001.34
• IUPAC Name: 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)-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
• SMILES: 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)NC(C)C(C)(C)C)cc2C(=O)Nc2nccs2)s1
• InChI: InChI=1S/C53H53F2N7O7S2/c1-26(17-35-25-57-52(71-35)62-49(67)42-20-30(50(68)69)8-14-36(42)38-21-31(23-43(54)27(38)2)46(64)59-33-9-10-33)18-40-39(22-32(24-44(40)55)47(65)60-34-11-12-34)37-13-7-29(45(63)58-28(3)53(4,5)6)19-41(37)48(66)61-51-56-15-16-70-51/h7-8,13-16,19-26,28,33-34H,9-12,17-18H2,1-6H3,(H,58,63)(H,59,64)(H,60,65)(H,68,69)(H,56,61,66)(H,57,62,67)/t26-,28?/m0/s1
• InChIKey: YACKDABEIFEBRP-QODXOHEASA-N
• XLogP: 10.09
• TPSA: 208.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.18
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)-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-(3,3-dimethylbutan-2-ylcarbamoyl)-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 149319087) is 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)-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-(3,3-dimethylbutan-2-ylcarbamoyl)-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-(3,3-dimethylbutan-2-ylcarbamoyl)-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)NC(C)C(C)(C)C)cc2C(=O)Nc2nccs2)s1.

What is the InChIKey of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)-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 YACKDABEIFEBRP-QODXOHEASA-N. The full InChI is InChI=1S/C53H53F2N7O7S2/c1-26(17-35-25-57-52(71-35)62-49(67)42-20-30(50(68)69)8-14-36(42)38-21-31(23-43(54)27(38)2)46(64)59-33-9-10-33)18-40-39(22-32(24-44(40)55)47(65)60-34-11-12-34)37-13-7-29(45(63)58-28(3)53(4,5)6)19-41(37)48(66)61-51-56-15-16-70-51/h7-8,13-16,19-26,28,33-34H,9-12,17-18H2,1-6H3,(H,58,63)(H,59,64)(H,60,65)(H,68,69)(H,56,61,66)(H,57,62,67)/t26-,28?/m0/s1.

What are the key properties of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)-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-(3,3-dimethylbutan-2-ylcarbamoyl)-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 1002.18 g/mol, XLogP of 10.09, 17 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-(3,3-dimethylbutan-2-ylcarbamoyl)-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 149319087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).