cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H55N4O9P — CID 143186925

About cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143186925) has the molecular formula C43H55N4O9P and a molecular weight of 802.91 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143186925
• Molecular Formula: C43H55N4O9P
• Molecular Weight: 802.91 g/mol
• Exact Mass: 802.37
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(/C=N/C(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCC)OCC
• InChI: InChI=1S/C43H55N4O9P/c1-8-29-25-43(29,57(51,53-9-2)54-10-3)27-44-39(48)36-23-32(26-47(36)40(49)38(42(4,5)6)46-41(50)56-30-18-14-15-19-30)55-37-24-34(28-16-12-11-13-17-28)45-35-22-31(52-7)20-21-33(35)37/h8,11-13,16-17,20-22,24,27,29-30,32,36,38H,1,9-10,14-15,18-19,23,25-26H2,2-7H3,(H,46,50)/b44-27+/t29-,32?,36+,38-,43-/m1/s1
• InChIKey: CJOVNVFVIQHKPK-PMNGKZDMSA-N
• XLogP: 8.15
• TPSA: 154.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.91
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143186925) is cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(/C=N/C(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCC)OCC.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CJOVNVFVIQHKPK-PMNGKZDMSA-N. The full InChI is InChI=1S/C43H55N4O9P/c1-8-29-25-43(29,57(51,53-9-2)54-10-3)27-44-39(48)36-23-32(26-47(36)40(49)38(42(4,5)6)46-41(50)56-30-18-14-15-19-30)55-37-24-34(28-16-12-11-13-17-28)45-35-22-31(52-7)20-21-33(35)37/h8,11-13,16-17,20-22,24,27,29-30,32,36,38H,1,9-10,14-15,18-19,23,25-26H2,2-7H3,(H,46,50)/b44-27+/t29-,32?,36+,38-,43-/m1/s1.

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

cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 802.91 g/mol, XLogP of 8.15, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]methylidenecarbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143186925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).