trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid

C41H53BrN6O9S — CID 146594568

About trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid (PubChem CID 146594568) has the molecular formula C41H53BrN6O9S and a molecular weight of 885.88 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
• PubChem CID: 146594568
• Molecular Formula: C41H53BrN6O9S
• Molecular Weight: 885.88 g/mol
• Exact Mass: 884.28
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)O)C[C@H]4C(C)C)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(=O)C(C)C)n3)nc2c1Br
• InChI: InChI=1S/C41H53BrN6O9S/c1-20(2)25-17-41(25,37(52)53)47-35(50)28-15-23(18-48(28)36(51)33(40(5,6)7)45-39(54)57-22-11-9-10-12-22)56-30-16-26(27-19-58-38(44-27)46-34(49)21(3)4)43-32-24(30)13-14-29(55-8)31(32)42/h13-14,16,19-23,25,28,33H,9-12,15,17-18H2,1-8H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/t23-,25+,28+,33-,41-/m1/s1
• InChIKey: JEULJCFBSRKNFB-HSDMJHONSA-N
• XLogP: 6.77
• TPSA: 198.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.88
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid (CID 146594568) is trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)O)C[C@H]4C(C)C)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(=O)C(C)C)n3)nc2c1Br.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?

The InChIKey is JEULJCFBSRKNFB-HSDMJHONSA-N. The full InChI is InChI=1S/C41H53BrN6O9S/c1-20(2)25-17-41(25,37(52)53)47-35(50)28-15-23(18-48(28)36(51)33(40(5,6)7)45-39(54)57-22-11-9-10-12-22)56-30-16-26(27-19-58-38(44-27)46-34(49)21(3)4)43-32-24(30)13-14-29(55-8)31(32)42/h13-14,16,19-23,25,28,33H,9-12,15,17-18H2,1-8H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/t23-,25+,28+,33-,41-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 885.88 g/mol, XLogP of 6.77, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 146594568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).