trans-(1R,2S)-1-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C39H47ClN6O9S — CID 71588550

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

trans-(1R,2S)-1-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 71588550) has the molecular formula C39H47ClN6O9S and a molecular weight of 811.36 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 71588550
• Molecular Formula: C39H47ClN6O9S
• Molecular Weight: 811.36 g/mol
• Exact Mass: 810.28
• IUPAC Name: trans-(1R,2S)-1-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-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(=O)CC)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H47ClN6O9S/c1-7-20-17-39(20,35(50)51)45-33(48)26-15-22(18-46(26)34(49)32(38(3,4)5)44-37(52)55-21-11-9-10-12-21)54-28-16-24(25-19-56-36(42-25)43-29(47)8-2)41-31-23(28)13-14-27(53-6)30(31)40/h7,13-14,16,19-22,26,32H,1,8-12,15,17-18H2,2-6H3,(H,44,52)(H,45,48)(H,50,51)(H,42,43,47)/t20-,22-,26-,32?,39-/m1/s1
• InChIKey: NPEYCWRCXYPLTI-KGWSTDQNSA-N
• XLogP: 5.95
• TPSA: 198.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.36
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 71588550) is trans-(1R,2S)-1-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for trans-(1R,2S)-1-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-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(=O)CC)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.

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

The InChIKey is NPEYCWRCXYPLTI-KGWSTDQNSA-N. The full InChI is InChI=1S/C39H47ClN6O9S/c1-7-20-17-39(20,35(50)51)45-33(48)26-15-22(18-46(26)34(49)32(38(3,4)5)44-37(52)55-21-11-9-10-12-21)54-28-16-24(25-19-56-36(42-25)43-29(47)8-2)41-31-23(28)13-14-27(53-6)30(31)40/h7,13-14,16,19-22,26,32H,1,8-12,15,17-18H2,2-6H3,(H,44,52)(H,45,48)(H,50,51)(H,42,43,47)/t20-,22-,26-,32?,39-/m1/s1.

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

trans-(1R,2S)-1-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 811.36 g/mol, XLogP of 5.95, 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-[[(2R,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71588550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).