cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid

C63H93N7O17P2 — CID 162048259

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid (PubChem CID 162048259) has the molecular formula C63H93N7O17P2 and a molecular weight of 1282.42 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid
• PubChem CID: 162048259
• Molecular Formula: C63H93N7O17P2
• Molecular Weight: 1282.42 g/mol
• Exact Mass: 1281.61
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCC)OCC.CCCC(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O
• InChI: InChI=1S/C37H49N4O9P.C26H44N3O8P/c1-6-12-32(51(45,46)47)39-34(42)30-20-26(22-41(30)35(43)33(37(2,3)4)40-36(44)50-24-15-10-11-16-24)49-31-21-28(23-13-8-7-9-14-23)38-29-19-25(48-5)17-18-27(29)31;1-7-17-15-26(17,38(34,35-8-2)36-9-3)28-22(31)20-14-18(30)16-29(20)23(32)21(25(4,5)6)27-24(33)37-19-12-10-11-13-19/h7-9,13-14,17-19,21,24,26,30,32-33H,6,10-12,15-16,20,22H2,1-5H3,(H,39,42)(H,40,44)(H2,45,46,47);7,17-21,30H,1,8-16H2,2-6H3,(H,27,33)(H,28,31)/t26-,30+,32?,33-;17?,18-,20+,21-,26?/m11/s1
• InChIKey: YYEULJFHDMLSQG-LPCIFMFZSA-N
• XLogP: 9.08
• TPSA: 320.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1282.42
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid (CID 162048259) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCC)OCC.CCCC(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid?

The InChIKey is YYEULJFHDMLSQG-LPCIFMFZSA-N. The full InChI is InChI=1S/C37H49N4O9P.C26H44N3O8P/c1-6-12-32(51(45,46)47)39-34(42)30-20-26(22-41(30)35(43)33(37(2,3)4)40-36(44)50-24-15-10-11-16-24)49-31-21-28(23-13-8-7-9-14-23)38-29-19-25(48-5)17-18-27(29)31;1-7-17-15-26(17,38(34,35-8-2)36-9-3)28-22(31)20-14-18(30)16-29(20)23(32)21(25(4,5)6)27-24(33)37-19-12-10-11-13-19/h7-9,13-14,17-19,21,24,26,30,32-33H,6,10-12,15-16,20,22H2,1-5H3,(H,39,42)(H,40,44)(H2,45,46,47);7,17-21,30H,1,8-16H2,2-6H3,(H,27,33)(H,28,31)/t26-,30+,32?,33-;17?,18-,20+,21-,26?/m11/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid?

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid has a molecular weight of 1282.42 g/mol, XLogP of 9.08, 23 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(1-diethoxyphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]butylphosphonic acid is sourced from PubChem (CID 162048259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).