(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

About (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59907542) has the molecular formula C38H44FN5O8S and a molecular weight of 749.86 g/mol. Its IUPAC name is (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID	59907542
Molecular Formula	C38H44FN5O8S
Molecular Weight	749.86 g/mol
Exact Mass	749.29
IUPAC Name	(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILES	C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)CF)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C38H44FN5O8S/c1-6-23-19-38(23,36(48)43-53(49,50)26-13-14-26)42-34(46)30-17-25(21-44(30)35(47)33(37(2,3)4)41-32(45)20-39)52-31-18-28(22-10-8-7-9-11-22)40-29-16-24(51-5)12-15-27(29)31/h6-12,15-16,18,23,25-26,30,33H,1,13-14,17,19-21H2,2-5H3,(H,41,45)(H,42,46)(H,43,48)/t23-,25-,30?,33-,38-/m1/s1
InChIKey	ICJZFJFVJIUMQW-TUSPSRQHSA-N
XLogP	3.43
TPSA	173.10 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.86
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59907542) is (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)CF)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is ICJZFJFVJIUMQW-TUSPSRQHSA-N. The full InChI is InChI=1S/C38H44FN5O8S/c1-6-23-19-38(23,36(48)43-53(49,50)26-13-14-26)42-34(46)30-17-25(21-44(30)35(47)33(37(2,3)4)41-32(45)20-39)52-31-18-28(22-10-8-7-9-11-22)40-29-16-24(51-5)12-15-27(29)31/h6-12,15-16,18,23,25-26,30,33H,1,13-14,17,19-21H2,2-5H3,(H,41,45)(H,42,46)(H,43,48)/t23-,25-,30?,33-,38-/m1/s1.

What are the key properties of (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 749.86 g/mol, XLogP of 3.43, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59907542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).