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

C43H50F2N6O7S — CID 59450862

IUPACN-[(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
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](CC(=O)N1CCCC(F)(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H50F2N6O7S/c1-5-27-23-43(27,40(56)49-59(57,58)29-16-17-29)48-38(54)35-20-28(24-51(35)39(55)32(41(2,3)4)22-36(52)50-19-11-18-42(44,45)25-50)46-37(53)31-21-34(26-12-7-6-8-13-26)47-33-15-10-9-14-30(31)33/h5-10,12-15,21,27-29,32,35H,1,11,16-20,22-25H2,2-4H3,(H,46,53)(H,48,54)(H,49,56)/t27?,28-,32-,35+,43-/m1/s1
InChIKeyKTGQDMKMHQEOGG-UKSYYZPTSA-N
MW832.97 g/mol
LogP4.58
Rot. Bonds12

About 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

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 (PubChem CID 59450862) has the molecular formula C43H50F2N6O7S and a molecular weight of 832.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID59450862
Molecular FormulaC43H50F2N6O7S
Molecular Weight832.97 g/mol
Exact Mass832.34
IUPAC NameN-[(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
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](CC(=O)N1CCCC(F)(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H50F2N6O7S/c1-5-27-23-43(27,40(56)49-59(57,58)29-16-17-29)48-38(54)35-20-28(24-51(35)39(55)32(41(2,3)4)22-36(52)50-19-11-18-42(44,45)25-50)46-37(53)31-21-34(26-12-7-6-8-13-26)47-33-15-10-9-14-30(31)33/h5-10,12-15,21,27-29,32,35H,1,11,16-20,22-25H2,2-4H3,(H,46,53)(H,48,54)(H,49,56)/t27?,28-,32-,35+,43-/m1/s1
InChIKeyKTGQDMKMHQEOGG-UKSYYZPTSA-N
XLogP4.58
TPSA174.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.97
LogP ≤ 54.58
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)-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 with MolForge

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Related Compounds

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
(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,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450776
(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59450832
(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
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
(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
[(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](CC(=O)N1CCCC(F)(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is KTGQDMKMHQEOGG-UKSYYZPTSA-N. The full InChI is InChI=1S/C43H50F2N6O7S/c1-5-27-23-43(27,40(56)49-59(57,58)29-16-17-29)48-38(54)35-20-28(24-51(35)39(55)32(41(2,3)4)22-36(52)50-19-11-18-42(44,45)25-50)46-37(53)31-21-34(26-12-7-6-8-13-26)47-33-15-10-9-14-30(31)33/h5-10,12-15,21,27-29,32,35H,1,11,16-20,22-25H2,2-4H3,(H,46,53)(H,48,54)(H,49,56)/t27?,28-,32-,35+,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 832.97 g/mol, XLogP of 4.58, 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)-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 is sourced from PubChem (CID 59450862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).