(2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

C25H32N4O4S — CID 71711360

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(N4CCCCC4)CC3)C2)cc1
InChIInChI=1S/C25H32N4O4S/c1-18-5-7-19(8-6-18)34(32,33)20-15-21(22(30)27-24(17-26)9-10-24)29(16-20)23(31)25(11-12-25)28-13-3-2-4-14-28/h5-8,20-21H,2-4,9-16H2,1H3,(H,27,30)/t20-,21+/m1/s1
InChIKeyDRHIHSUTPJOCLL-RTWAWAEBSA-N
MW484.62 g/mol
LogP1.93
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 71711360) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID71711360
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(N4CCCCC4)CC3)C2)cc1
InChIInChI=1S/C25H32N4O4S/c1-18-5-7-19(8-6-18)34(32,33)20-15-21(22(30)27-24(17-26)9-10-24)29(16-20)23(31)25(11-12-25)28-13-3-2-4-14-28/h5-8,20-21H,2-4,9-16H2,1H3,(H,27,30)/t20-,21+/m1/s1
InChIKeyDRHIHSUTPJOCLL-RTWAWAEBSA-N
XLogP1.93
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 71711360) is (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(N4CCCCC4)CC3)C2)cc1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is DRHIHSUTPJOCLL-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-18-5-7-19(8-6-18)34(32,33)20-15-21(22(30)27-24(17-26)9-10-24)29(16-20)23(31)25(11-12-25)28-13-3-2-4-14-28/h5-8,20-21H,2-4,9-16H2,1H3,(H,27,30)/t20-,21+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-(4-methylphenyl)sulfonyl-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71711360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).