N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide

C43H52N6O7S — CID 59450869

IUPACN-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H52N6O7S/c1-5-28-25-43(28,41(54)47-57(55,56)30-18-19-30)46-39(52)36-22-29(26-49(36)40(53)33(42(2,3)4)24-37(50)48-20-12-7-13-21-48)44-38(51)32-23-35(27-14-8-6-9-15-27)45-34-17-11-10-16-31(32)34/h5-6,8-11,14-17,23,28-30,33,36H,1,7,12-13,18-22,24-26H2,2-4H3,(H,44,51)(H,46,52)(H,47,54)/t28-,29+,33+,36-,43+/m0/s1
InChIKeyNKZUDEFRCUFRTL-HYMOKILKSA-N
MW796.99 g/mol
LogP4.34
Rot. Bonds12

About N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide

N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 59450869) has the molecular formula C43H52N6O7S and a molecular weight of 796.99 g/mol. Its IUPAC name is N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide
PubChem CID59450869
Molecular FormulaC43H52N6O7S
Molecular Weight796.99 g/mol
Exact Mass796.36
IUPAC NameN-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H52N6O7S/c1-5-28-25-43(28,41(54)47-57(55,56)30-18-19-30)46-39(52)36-22-29(26-49(36)40(53)33(42(2,3)4)24-37(50)48-20-12-7-13-21-48)44-38(51)32-23-35(27-14-8-6-9-15-27)45-34-17-11-10-16-31(32)34/h5-6,8-11,14-17,23,28-30,33,36H,1,7,12-13,18-22,24-26H2,2-4H3,(H,44,51)(H,46,52)(H,47,54)/t28-,29+,33+,36-,43+/m0/s1
InChIKeyNKZUDEFRCUFRTL-HYMOKILKSA-N
XLogP4.34
TPSA174.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.99
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide
CID 59450862
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(6-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450753
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450691
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-4-oxo-4-piperidin-1-yl-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide
CID 59450671
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate
CID 59450707
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450716
(2S,4R)-N-[(1R,2R)-1-(benzylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450831
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] phenoxazine-10-carboxylate
CID 59450847
N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide
CID 158188981
tert-butyl (1S,4S)-5-[(3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59450689
1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide
CID 142738293
(1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
CID 158813373

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide (CID 59450869) is N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide?
The InChIKey is NKZUDEFRCUFRTL-HYMOKILKSA-N. The full InChI is InChI=1S/C43H52N6O7S/c1-5-28-25-43(28,41(54)47-57(55,56)30-18-19-30)46-39(52)36-22-29(26-49(36)40(53)33(42(2,3)4)24-37(50)48-20-12-7-13-21-48)44-38(51)32-23-35(27-14-8-6-9-15-27)45-34-17-11-10-16-31(32)34/h5-6,8-11,14-17,23,28-30,33,36H,1,7,12-13,18-22,24-26H2,2-4H3,(H,44,51)(H,46,52)(H,47,54)/t28-,29+,33+,36-,43+/m0/s1.
What are the key properties of N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide?
N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 796.99 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 59450869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).