[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate

C45H52N6O9S — CID 143275996

About [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate

[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate (PubChem CID 143275996) has the molecular formula C45H52N6O9S and a molecular weight of 853.01 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate
• PubChem CID: 143275996
• Molecular Formula: C45H52N6O9S
• Molecular Weight: 853.01 g/mol
• Exact Mass: 852.35
• IUPAC Name: [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](OC(=O)Nc1ccc(N(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H52N6O9S/c1-8-28-25-45(28,42(54)49-61(56,57)33-19-20-33)48-40(52)37-23-32(59-38-24-35(27-12-10-9-11-13-27)47-36-22-31(58-7)18-21-34(36)38)26-51(37)41(53)39(44(2,3)4)60-43(55)46-29-14-16-30(17-15-29)50(5)6/h8-18,21-22,24,28,32-33,37,39H,1,19-20,23,25-26H2,2-7H3,(H,46,55)(H,48,52)(H,49,54)/t28-,32?,37+,39-,45?/m1/s1
• InChIKey: YSPRYKWWXAPLEZ-KQWUJJFASA-N
• XLogP: 5.66
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.01
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate?

The IUPAC name of [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate (CID 143275996) is [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate?

The canonical SMILES for [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate is C=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](OC(=O)Nc1ccc(N(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate?

The InChIKey is YSPRYKWWXAPLEZ-KQWUJJFASA-N. The full InChI is InChI=1S/C45H52N6O9S/c1-8-28-25-45(28,42(54)49-61(56,57)33-19-20-33)48-40(52)37-23-32(59-38-24-35(27-12-10-9-11-13-27)47-36-22-31(58-7)18-21-34(36)38)26-51(37)41(53)39(44(2,3)4)60-43(55)46-29-14-16-30(17-15-29)50(5)6/h8-18,21-22,24,28,32-33,37,39H,1,19-20,23,25-26H2,2-7H3,(H,46,55)(H,48,52)(H,49,54)/t28-,32?,37+,39-,45?/m1/s1.

What are the key properties of [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate?

[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate has a molecular weight of 853.01 g/mol, XLogP of 5.66, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-[4-(dimethylamino)phenyl]carbamate is sourced from PubChem (CID 143275996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).