4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

C42H52N5O8S- — CID 90099923

About 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (PubChem CID 90099923) has the molecular formula C42H52N5O8S- and a molecular weight of 786.97 g/mol. Its IUPAC name is 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

Molecular Properties

• Compound Name: 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
• PubChem CID: 90099923
• Molecular Formula: C42H52N5O8S-
• Molecular Weight: 786.97 g/mol
• Exact Mass: 786.35
• IUPAC Name: 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)N(CC)S(=O)[O-]
• InChI: InChI=1S/C42H53N5O8S/c1-7-28-25-42(28,40(51)47(8-2)56(52)53)44-38(49)35-22-30(26-46(35)39(50)32(41(3,4)5)23-37(48)45-19-13-10-14-20-45)55-36-24-33(27-15-11-9-12-16-27)43-34-21-29(54-6)17-18-31(34)36/h7,9,11-12,15-18,21,24,28,30,32,35H,1,8,10,13-14,19-20,22-23,25-26H2,2-6H3,(H,44,49)(H,52,53)/p-1/t28-,30-,32-,35+,42-/m1/s1
• InChIKey: YHFIXVCLQCDIJU-FWOWUUJXSA-M
• XLogP: 5.03
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.97
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The IUPAC name of 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (CID 90099923) is 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

What is the SMILES notation for 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The canonical SMILES for 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)N(CC)S(=O)[O-].

What is the InChIKey of 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The InChIKey is YHFIXVCLQCDIJU-FWOWUUJXSA-M. The full InChI is InChI=1S/C42H53N5O8S/c1-7-28-25-42(28,40(51)47(8-2)56(52)53)44-38(49)35-22-30(26-46(35)39(50)32(41(3,4)5)23-37(48)45-19-13-10-14-20-45)55-36-24-33(27-15-11-9-12-16-27)43-34-21-29(54-6)17-18-31(34)36/h7,9,11-12,15-18,21,24,28,30,32,35H,1,8,10,13-14,19-20,22-23,25-26H2,2-6H3,(H,44,49)(H,52,53)/p-1/t28-,30-,32-,35+,42-/m1/s1.

What are the key properties of 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline has a molecular weight of 786.97 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is sourced from PubChem (CID 90099923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).