(2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C38H46N4O8S — CID 71123062

IUPAC(2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCCC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(O)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H46N4O8S/c1-3-25-21-38(25,37(46)41-51(47,48)28-15-16-28)40-35(44)32-19-27(22-42(32)36(45)34(43)24-12-8-5-9-13-24)50-33-20-30(23-10-6-4-7-11-23)39-31-18-26(49-2)14-17-29(31)33/h4,6-7,10-11,14,17-18,20,24-25,27-28,32,34,43H,3,5,8-9,12-13,15-16,19,21-22H2,1-2H3,(H,40,44)(H,41,46)/t25?,27-,32+,34?,38-/m1/s1
InChIKeyRNWVRZAWRVWQAD-YBMKRYCISA-N
MW718.87 g/mol
LogP4.09
Rot. Bonds12

About (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 71123062) has the molecular formula C38H46N4O8S and a molecular weight of 718.87 g/mol. Its IUPAC name is (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID71123062
Molecular FormulaC38H46N4O8S
Molecular Weight718.87 g/mol
Exact Mass718.30
IUPAC Name(2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCCC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(O)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H46N4O8S/c1-3-25-21-38(25,37(46)41-51(47,48)28-15-16-28)40-35(44)32-19-27(22-42(32)36(45)34(43)24-12-8-5-9-13-24)50-33-20-30(23-10-6-4-7-11-23)39-31-18-26(49-2)14-17-29(31)33/h4,6-7,10-11,14,17-18,20,24-25,27-28,32,34,43H,3,5,8-9,12-13,15-16,19,21-22H2,1-2H3,(H,40,44)(H,41,46)/t25?,27-,32+,34?,38-/m1/s1
InChIKeyRNWVRZAWRVWQAD-YBMKRYCISA-N
XLogP4.09
TPSA164.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.87
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5277204
(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
tert-butyl N-[3-cyclohexyl-1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 20769367
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5280112
prop-2-enyl N-[1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 142158379
[(2R)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68595690
(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 21158183
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5277200
(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59907527
(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
(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
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide
CID 74942241

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 71123062) is (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is CCC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(O)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is RNWVRZAWRVWQAD-YBMKRYCISA-N. The full InChI is InChI=1S/C38H46N4O8S/c1-3-25-21-38(25,37(46)41-51(47,48)28-15-16-28)40-35(44)32-19-27(22-42(32)36(45)34(43)24-12-8-5-9-13-24)50-33-20-30(23-10-6-4-7-11-23)39-31-18-26(49-2)14-17-29(31)33/h4,6-7,10-11,14,17-18,20,24-25,27-28,32,34,43H,3,5,8-9,12-13,15-16,19,21-22H2,1-2H3,(H,40,44)(H,41,46)/t25?,27-,32+,34?,38-/m1/s1.
What are the key properties of (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 718.87 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 71123062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).