(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide

About (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide (PubChem CID 163529961) has the molecular formula C44H57N5O8S and a molecular weight of 816.03 g/mol. Its IUPAC name is (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide
PubChem CID	163529961
Molecular Formula	C44H57N5O8S
Molecular Weight	816.03 g/mol
Exact Mass	815.39
IUPAC Name	(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide
SMILES	CCCCCC[C@H](CC(=O)N1CCCCC1)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@@]1(C(=O)NS(=O)(=O)C2CC2)C[C@@H]1C
InChI	InChI=1S/C44H57N5O8S/c1-4-5-6-9-16-31(23-40(50)48-21-12-8-13-22-48)42(52)49-28-33(25-38(49)41(51)46-44(27-29(44)2)43(53)47-58(54,55)34-18-19-34)57-39-26-36(30-14-10-7-11-15-30)45-37-24-32(56-3)17-20-35(37)39/h7,10-11,14-15,17,20,24,26,29,31,33-34,38H,4-6,8-9,12-13,16,18-19,21-23,25,27-28H2,1-3H3,(H,46,51)(H,47,53)/t29-,31+,33+,38-,44-/m0/s1
InChIKey	DSCJBGHWMPSAKT-GWFQXQTRSA-N
XLogP	5.75
TPSA	164.31 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	17
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide (CID 163529961) is (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide is CCCCCC[C@H](CC(=O)N1CCCCC1)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@@]1(C(=O)NS(=O)(=O)C2CC2)C[C@@H]1C.

What is the InChIKey of (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide?

The InChIKey is DSCJBGHWMPSAKT-GWFQXQTRSA-N. The full InChI is InChI=1S/C44H57N5O8S/c1-4-5-6-9-16-31(23-40(50)48-21-12-8-13-22-48)42(52)49-28-33(25-38(49)41(51)46-44(27-29(44)2)43(53)47-58(54,55)34-18-19-34)57-39-26-36(30-14-10-7-11-15-30)45-37-24-32(56-3)17-20-35(37)39/h7,10-11,14-15,17,20,24,26,29,31,33-34,38H,4-6,8-9,12-13,16,18-19,21-23,25,27-28H2,1-3H3,(H,46,51)(H,47,53)/t29-,31+,33+,38-,44-/m0/s1.

What are the key properties of (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide has a molecular weight of 816.03 g/mol, XLogP of 5.75, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163529961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).