(2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

C46H58FN7O7S — CID 143354277

About (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 143354277) has the molecular formula C46H58FN7O7S and a molecular weight of 872.08 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 143354277
• Molecular Formula: C46H58FN7O7S
• Molecular Weight: 872.08 g/mol
• Exact Mass: 871.41
• IUPAC Name: (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: CCCCC/C=C\C1C[C@@]1(CO)NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)CNC(=O)N[C@H](C(=O)c1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C46H58FN7O7S/c1-7-8-9-10-11-12-30-22-46(30,26-55)53-43(58)38-20-33(24-54(38)40(56)23-48-44(59)52-41(27(2)3)42(57)29-13-15-31(47)16-14-29)61-39-21-36(37-25-62-45(51-37)49-28(4)5)50-35-19-32(60-6)17-18-34(35)39/h11-19,21,25,27-28,30,33,38,41,55H,7-10,20,22-24,26H2,1-6H3,(H,49,51)(H,53,58)(H2,48,52,59)/b12-11-/t30?,33?,38-,41-,46-/m0/s1
• InChIKey: RNQBVBRHIHPIEP-OZSBYZEKSA-N
• XLogP: 6.89
• TPSA: 184.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.08
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 143354277) is (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is CCCCC/C=C\C1C[C@@]1(CO)NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)CNC(=O)N[C@H](C(=O)c1ccc(F)cc1)C(C)C.

What is the InChIKey of (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is RNQBVBRHIHPIEP-OZSBYZEKSA-N. The full InChI is InChI=1S/C46H58FN7O7S/c1-7-8-9-10-11-12-30-22-46(30,26-55)53-43(58)38-20-33(24-54(38)40(56)23-48-44(59)52-41(27(2)3)42(57)29-13-15-31(47)16-14-29)61-39-21-36(37-25-62-45(51-37)49-28(4)5)50-35-19-32(60-6)17-18-34(35)39/h11-19,21,25,27-28,30,33,38,41,55H,7-10,20,22-24,26H2,1-6H3,(H,49,51)(H,53,58)(H2,48,52,59)/b12-11-/t30?,33?,38-,41-,46-/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 872.08 g/mol, XLogP of 6.89, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[(1R)-2-[(Z)-hept-1-enyl]-1-(hydroxymethyl)cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 143354277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).