[(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

C34H42N6O8S — CID 159137297

IUPAC[(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@@H](O)C[C@H]2C(=O)NC2(C#N)CC2)CC1.CC1(C(=O)N2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C20H23N3O5S.C14H19N3O3/c1-19(7-8-19)18(25)23-12-14(28-29(26,27)15-5-3-2-4-6-15)11-16(23)17(24)22-20(13-21)9-10-20;1-13(2-3-13)12(20)17-7-9(18)6-10(17)11(19)16-14(8-15)4-5-14/h2-6,14,16H,7-12H2,1H3,(H,22,24);9-10,18H,2-7H2,1H3,(H,16,19)/t14-,16-;9-,10-/m00/s1
InChIKeyKHQPVGBFGWJYHO-MYEXCZITSA-N
MW694.81 g/mol
LogP1.25
Rot. Bonds9

About [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

[(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 159137297) has the molecular formula C34H42N6O8S and a molecular weight of 694.81 g/mol. Its IUPAC name is [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name[(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID159137297
Molecular FormulaC34H42N6O8S
Molecular Weight694.81 g/mol
Exact Mass694.28
IUPAC Name[(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@@H](O)C[C@H]2C(=O)NC2(C#N)CC2)CC1.CC1(C(=O)N2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C20H23N3O5S.C14H19N3O3/c1-19(7-8-19)18(25)23-12-14(28-29(26,27)15-5-3-2-4-6-15)11-16(23)17(24)22-20(13-21)9-10-20;1-13(2-3-13)12(20)17-7-9(18)6-10(17)11(19)16-14(8-15)4-5-14/h2-6,14,16H,7-12H2,1H3,(H,22,24);9-10,18H,2-7H2,1H3,(H,16,19)/t14-,16-;9-,10-/m00/s1
InChIKeyKHQPVGBFGWJYHO-MYEXCZITSA-N
XLogP1.25
TPSA210.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.81
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 159137297) is [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is CC1(C(=O)N2C[C@@H](O)C[C@H]2C(=O)NC2(C#N)CC2)CC1.CC1(C(=O)N2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is KHQPVGBFGWJYHO-MYEXCZITSA-N. The full InChI is InChI=1S/C20H23N3O5S.C14H19N3O3/c1-19(7-8-19)18(25)23-12-14(28-29(26,27)15-5-3-2-4-6-15)11-16(23)17(24)22-20(13-21)9-10-20;1-13(2-3-13)12(20)17-7-9(18)6-10(17)11(19)16-14(8-15)4-5-14/h2-6,14,16H,7-12H2,1H3,(H,22,24);9-10,18H,2-7H2,1H3,(H,16,19)/t14-,16-;9-,10-/m00/s1.
What are the key properties of [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
[(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 694.81 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[(1-cyanocyclopropyl)carbamoyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl] benzenesulfonate;(2S,4S)-N-(1-cyanocyclopropyl)-4-hydroxy-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159137297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).