tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C49H62N5O9P — CID 59127710

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59127710) has the molecular formula C49H62N5O9P and a molecular weight of 896.03 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59127710
• Molecular Formula: C49H62N5O9P
• Molecular Weight: 896.03 g/mol
• Exact Mass: 895.43
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NCCc1ccc(P(C)(=O)OCC)cc1
• InChI: InChI=1S/C49H62N5O9P/c1-11-33-29-49(33,45(57)50-25-24-31-18-21-36(22-19-31)64(10,59)61-12-2)53-43(55)40-27-35(30-54(40)44(56)42(47(3,4)5)52-46(58)63-48(6,7)8)62-41-28-38(32-16-14-13-15-17-32)51-39-26-34(60-9)20-23-37(39)41/h11,13-23,26,28,33,35,40,42H,1,12,24-25,27,29-30H2,2-10H3,(H,50,57)(H,52,58)(H,53,55)/t33?,35-,40+,42-,49-,64?/m1/s1
• InChIKey: YMNSLYPYVIVROR-SSXBKCBOSA-N
• XLogP: 7.19
• TPSA: 174.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.03
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59127710) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NCCc1ccc(P(C)(=O)OCC)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YMNSLYPYVIVROR-SSXBKCBOSA-N. The full InChI is InChI=1S/C49H62N5O9P/c1-11-33-29-49(33,45(57)50-25-24-31-18-21-36(22-19-31)64(10,59)61-12-2)53-43(55)40-27-35(30-54(40)44(56)42(47(3,4)5)52-46(58)63-48(6,7)8)62-41-28-38(32-16-14-13-15-17-32)51-39-26-34(60-9)20-23-37(39)41/h11,13-23,26,28,33,35,40,42H,1,12,24-25,27,29-30H2,2-10H3,(H,50,57)(H,52,58)(H,53,55)/t33?,35-,40+,42-,49-,64?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 896.03 g/mol, XLogP of 7.19, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[2-[4-[ethoxy(methyl)phosphoryl]phenyl]ethylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59127710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).