1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C40H52N6O8S — CID 72951319

About 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 72951319) has the molecular formula C40H52N6O8S and a molecular weight of 776.96 g/mol. Its IUPAC name is 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 72951319
• Molecular Formula: C40H52N6O8S
• Molecular Weight: 776.96 g/mol
• Exact Mass: 776.36
• IUPAC Name: 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(C)cc(OC)cc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C40H52N6O8S/c1-9-23-18-40(23,36(49)50)45-34(47)30-16-26(19-46(30)35(48)33(39(5,6)7)44-38(51)54-24-12-10-11-13-24)53-31-17-28(29-20-55-37(43-29)41-21(2)3)42-32-22(4)14-25(52-8)15-27(31)32/h9,14-15,17,20-21,23-24,26,30,33H,1,10-13,16,18-19H2,2-8H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)
• InChIKey: NYYRDJVXTQCBRV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.96
LogP ≤ 5	6.07
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 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 72951319) is 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(C)cc(OC)cc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is NYYRDJVXTQCBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6O8S/c1-9-23-18-40(23,36(49)50)45-34(47)30-16-26(19-46(30)35(48)33(39(5,6)7)44-38(51)54-24-12-10-11-13-24)53-31-17-28(29-20-55-37(43-29)41-21(2)3)42-32-22(4)14-25(52-8)15-27(31)32/h9,14-15,17,20-21,23-24,26,30,33H,1,10-13,16,18-19H2,2-8H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50).

What are the key properties of 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 776.96 g/mol, XLogP of 6.07, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 72951319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).