trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C39H47F3N6O7S — CID 11251358

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 11251358) has the molecular formula C39H47F3N6O7S and a molecular weight of 800.90 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 11251358
• Molecular Formula: C39H47F3N6O7S
• Molecular Weight: 800.90 g/mol
• Exact Mass: 800.32
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(C(F)(F)F)cccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H47F3N6O7S/c1-7-21-17-38(21,34(51)52)47-32(49)28-15-23(18-48(28)33(50)31(37(4,5)6)46-36(53)55-22-11-8-9-12-22)54-29-16-26(27-19-56-35(45-27)43-20(2)3)44-30-24(29)13-10-14-25(30)39(40,41)42/h7,10,13-14,16,19-23,28,31H,1,8-9,11-12,15,17-18H2,2-6H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52)/t21-,23-,28+,31-,38-/m1/s1
• InChIKey: GKVSCRLNEQNMGO-HQUINZBVSA-N
• XLogP: 6.77
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.90
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 11251358) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(C(F)(F)F)cccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is GKVSCRLNEQNMGO-HQUINZBVSA-N. The full InChI is InChI=1S/C39H47F3N6O7S/c1-7-21-17-38(21,34(51)52)47-32(49)28-15-23(18-48(28)33(50)31(37(4,5)6)46-36(53)55-22-11-8-9-12-22)54-29-16-26(27-19-56-35(45-27)43-20(2)3)44-30-24(29)13-10-14-25(30)39(40,41)42/h7,10,13-14,16,19-23,28,31H,1,8-9,11-12,15,17-18H2,2-6H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52)/t21-,23-,28+,31-,38-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 800.90 g/mol, XLogP of 6.77, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11251358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).