(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide

C24H28N4O6S — CID 58593824

IUPAC(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C24H28N4O6S/c1-3-14-12-24(14,23(30)28-35(31,32)17-5-6-17)27-22(29)20-11-16(13-26-20)34-21-8-9-25-19-10-15(33-2)4-7-18(19)21/h3-4,7-10,14,16-17,20,26H,1,5-6,11-13H2,2H3,(H,27,29)(H,28,30)/t14-,16-,20+,24-/m1/s1
InChIKeyBIWAANGVJRZDHD-OYIWINEFSA-N
MW500.58 g/mol
LogP1.02
Rot. Bonds9

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 58593824) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID58593824
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C24H28N4O6S/c1-3-14-12-24(14,23(30)28-35(31,32)17-5-6-17)27-22(29)20-11-16(13-26-20)34-21-8-9-25-19-10-15(33-2)4-7-18(19)21/h3-4,7-10,14,16-17,20,26H,1,5-6,11-13H2,2H3,(H,27,29)(H,28,30)/t14-,16-,20+,24-/m1/s1
InChIKeyBIWAANGVJRZDHD-OYIWINEFSA-N
XLogP1.02
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59991069
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride
CID 162040210
N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
CID 25141601
9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
CID 67541809
cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59963749
9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
CID 59493621
(2S,4R)-N-[(1R,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 70318122
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23595529
(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide
CID 159250155
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89229118
(2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride
CID 160642898
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 58593824) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is BIWAANGVJRZDHD-OYIWINEFSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-3-14-12-24(14,23(30)28-35(31,32)17-5-6-17)27-22(29)20-11-16(13-26-20)34-21-8-9-25-19-10-15(33-2)4-7-18(19)21/h3-4,7-10,14,16-17,20,26H,1,5-6,11-13H2,2H3,(H,27,29)(H,28,30)/t14-,16-,20+,24-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58593824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).