(2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide

C24H33N3O5S — CID 89084423

IUPAC(2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C=O)C(=O)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C24H33N3O5S/c1-3-4-5-6-7-12-19-16-24(19,25-22(29)20-13-10-15-27(20)17-28)23(30)26-33(31,32)21-14-9-8-11-18(21)2/h7-9,11-12,14,17,19-20H,3-6,10,13,15-16H2,1-2H3,(H,25,29)(H,26,30)/b12-7-/t19-,20+,24-/m1/s1
InChIKeyHJJZROAJVLBYDV-GCNGLBSGSA-N
MW475.61 g/mol
LogP2.43
Rot. Bonds11

About (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide

(2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 89084423) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide
PubChem CID89084423
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name(2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C=O)C(=O)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C24H33N3O5S/c1-3-4-5-6-7-12-19-16-24(19,25-22(29)20-13-10-15-27(20)17-28)23(30)26-33(31,32)21-14-9-8-11-18(21)2/h7-9,11-12,14,17,19-20H,3-6,10,13,15-16H2,1-2H3,(H,25,29)(H,26,30)/b12-7-/t19-,20+,24-/m1/s1
InChIKeyHJJZROAJVLBYDV-GCNGLBSGSA-N
XLogP2.43
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 70831634
(1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 70321606
(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70318751
(1R)-2-[(Z)-hept-1-enyl]-1-[[1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70320642
(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70316460
(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 70319376
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 143897432
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 59441350
(1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320945
(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70316769
(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320824
(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728373

Frequently Asked Questions

What is the IUPAC name of (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide (CID 89084423) is (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide is CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C=O)C(=O)NS(=O)(=O)c1ccccc1C.
What is the InChIKey of (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is HJJZROAJVLBYDV-GCNGLBSGSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-3-4-5-6-7-12-19-16-24(19,25-22(29)20-13-10-15-27(20)17-28)23(30)26-33(31,32)21-14-9-8-11-18(21)2/h7-9,11-12,14,17,19-20H,3-6,10,13,15-16H2,1-2H3,(H,25,29)(H,26,30)/b12-7-/t19-,20+,24-/m1/s1.
What are the key properties of (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide?
(2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-formyl-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89084423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).