N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide

C46H61N9O8S2 — CID 145135381

About N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide

N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide (PubChem CID 145135381) has the molecular formula C46H61N9O8S2 and a molecular weight of 932.18 g/mol. Its IUPAC name is N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide
• PubChem CID: 145135381
• Molecular Formula: C46H61N9O8S2
• Molecular Weight: 932.18 g/mol
• Exact Mass: 931.41
• IUPAC Name: N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]4CCCC4C(=O)NS(=O)(=O)C4CC4)NC(=O)c4cnnn4C(C)C)C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C46H61N9O8S2/c1-26(2)36-25-64-45(51-36)35-22-40(33-19-20-39(62-6)28(5)41(33)49-35)63-30-21-37(42(47)56)54(24-30)46(59)34(50-44(58)38-23-48-53-55(38)27(3)4)16-11-9-7-8-10-13-29-14-12-15-32(29)43(57)52-65(60,61)31-17-18-31/h10,13,19-20,22-23,25-27,29-32,34,37H,7-9,11-12,14-18,21,24H2,1-6H3,(H2,47,56)(H,50,58)(H,52,57)/b13-10-/t29-,30-,32?,34+,37+/m1/s1
• InChIKey: KESJAUUASORBII-QVNDAYDESA-N
• XLogP: 6.13
• TPSA: 230.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.18
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide?

The IUPAC name of N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide (CID 145135381) is N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide.

What is the SMILES notation for N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide?

The canonical SMILES for N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]4CCCC4C(=O)NS(=O)(=O)C4CC4)NC(=O)c4cnnn4C(C)C)C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide?

The InChIKey is KESJAUUASORBII-QVNDAYDESA-N. The full InChI is InChI=1S/C46H61N9O8S2/c1-26(2)36-25-64-45(51-36)35-22-40(33-19-20-39(62-6)28(5)41(33)49-35)63-30-21-37(42(47)56)54(24-30)46(59)34(50-44(58)38-23-48-53-55(38)27(3)4)16-11-9-7-8-10-13-29-14-12-15-32(29)43(57)52-65(60,61)31-17-18-31/h10,13,19-20,22-23,25-27,29-32,34,37H,7-9,11-12,14-18,21,24H2,1-6H3,(H2,47,56)(H,50,58)(H,52,57)/b13-10-/t29-,30-,32?,34+,37+/m1/s1.

What are the key properties of N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide?

N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide has a molecular weight of 932.18 g/mol, XLogP of 6.13, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 145135381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).