N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide

C28H32N4O8S2 — CID 25143184

IUPACN-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@@]1(NC(=O)C1CC(O/N=C/c2cc(OC)ccc2-c2cccs2)CN1C(=O)CO)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C28H32N4O8S2/c1-3-18-13-28(18,27(36)31-42(37,38)21-7-8-21)30-26(35)23-12-20(15-32(23)25(34)16-33)40-29-14-17-11-19(39-2)6-9-22(17)24-5-4-10-41-24/h3-6,9-11,14,18,20-21,23,33H,1,7-8,12-13,15-16H2,2H3,(H,30,35)(H,31,36)/b29-14+/t18-,20?,23?,28+/m1/s1
InChIKeyUGNGUZPDRPPERR-GGSDCGBRSA-N
MW616.72 g/mol
LogP1.41
Rot. Bonds12

About N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide

N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide (PubChem CID 25143184) has the molecular formula C28H32N4O8S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
PubChem CID25143184
Molecular FormulaC28H32N4O8S2
Molecular Weight616.72 g/mol
Exact Mass616.17
IUPAC NameN-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@@]1(NC(=O)C1CC(O/N=C/c2cc(OC)ccc2-c2cccs2)CN1C(=O)CO)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C28H32N4O8S2/c1-3-18-13-28(18,27(36)31-42(37,38)21-7-8-21)30-26(35)23-12-20(15-32(23)25(34)16-33)40-29-14-17-11-19(39-2)6-9-22(17)24-5-4-10-41-24/h3-6,9-11,14,18,20-21,23,33H,1,7-8,12-13,15-16H2,2H3,(H,30,35)(H,31,36)/b29-14+/t18-,20?,23?,28+/m1/s1
InChIKeyUGNGUZPDRPPERR-GGSDCGBRSA-N
XLogP1.41
TPSA163.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
CID 25141601
(2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25105956
1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
CID 25141983
(2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59907607
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(1-hydroxycyclopropanecarbonyl)-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25106046
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(hydroxymethyl)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25105876
(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
1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide
CID 25142386
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-methyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595564
cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 25263998
tert-butyl N-[[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1-carbonyl]amino]carbamate
CID 25134902

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide (CID 25143184) is N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(NC(=O)C1CC(O/N=C/c2cc(OC)ccc2-c2cccs2)CN1C(=O)CO)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
The InChIKey is UGNGUZPDRPPERR-GGSDCGBRSA-N. The full InChI is InChI=1S/C28H32N4O8S2/c1-3-18-13-28(18,27(36)31-42(37,38)21-7-8-21)30-26(35)23-12-20(15-32(23)25(34)16-33)40-29-14-17-11-19(39-2)6-9-22(17)24-5-4-10-41-24/h3-6,9-11,14,18,20-21,23,33H,1,7-8,12-13,15-16H2,2H3,(H,30,35)(H,31,36)/b29-14+/t18-,20?,23?,28+/m1/s1.
What are the key properties of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide has a molecular weight of 616.72 g/mol, XLogP of 1.41, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25143184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).