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

C26H30N4O6S2 — CID 25141601

IUPACN-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)CN1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C26H30N4O6S2/c1-3-17-13-26(17,25(32)30-38(33,34)20-7-8-20)29-24(31)22-12-19(15-27-22)36-28-14-16-11-18(35-2)6-9-21(16)23-5-4-10-37-23/h3-6,9-11,14,17,19-20,22,27H,1,7-8,12-13,15H2,2H3,(H,29,31)(H,30,32)/b28-14+/t17-,19?,22?,26+/m1/s1
InChIKeyQDVFYMPBVOJTAC-IBNJRWPOSA-N
MW558.68 g/mol
LogP2.17
Rot. Bonds11

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

N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide (PubChem CID 25141601) has the molecular formula C26H30N4O6S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
PubChem CID25141601
Molecular FormulaC26H30N4O6S2
Molecular Weight558.68 g/mol
Exact Mass558.16
IUPAC NameN-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)CN1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C26H30N4O6S2/c1-3-17-13-26(17,25(32)30-38(33,34)20-7-8-20)29-24(31)22-12-19(15-27-22)36-28-14-16-11-18(35-2)6-9-21(16)23-5-4-10-37-23/h3-6,9-11,14,17,19-20,22,27H,1,7-8,12-13,15H2,2H3,(H,29,31)(H,30,32)/b28-14+/t17-,19?,22?,26+/m1/s1
InChIKeyQDVFYMPBVOJTAC-IBNJRWPOSA-N
XLogP2.17
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
CID 25143184
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 58593824
(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59991069
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23595529
N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 140565383
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(1-hydroxycyclopropanecarbonyl)-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25106046
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
(2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25105956
(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
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)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89126806
tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 16727734

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide (CID 25141601) is N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)CN1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
The InChIKey is QDVFYMPBVOJTAC-IBNJRWPOSA-N. The full InChI is InChI=1S/C26H30N4O6S2/c1-3-17-13-26(17,25(32)30-38(33,34)20-7-8-20)29-24(31)22-12-19(15-27-22)36-28-14-16-11-18(35-2)6-9-21(16)23-5-4-10-37-23/h3-6,9-11,14,17,19-20,22,27H,1,7-8,12-13,15H2,2H3,(H,29,31)(H,30,32)/b28-14+/t17-,19?,22?,26+/m1/s1.
What are the key properties of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25141601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).