(2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide

C25H36N4O5S — CID 11950864

IUPAC(2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCC1CCCC1)C(=O)NCC1CN(S(=O)(=O)c2ccccc2C#N)CCO1
InChIInChI=1S/C25H36N4O5S/c1-18(2)24(28-23(30)12-11-19-7-3-4-8-19)25(31)27-16-21-17-29(13-14-34-21)35(32,33)22-10-6-5-9-20(22)15-26/h5-6,9-10,18-19,21,24H,3-4,7-8,11-14,16-17H2,1-2H3,(H,27,31)(H,28,30)/t21?,24-/m0/s1
InChIKeyUWRJQNUHYFLIKY-FHZUCYEKSA-N
MW504.65 g/mol
LogP2.18
Rot. Bonds10

About (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide

(2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide (PubChem CID 11950864) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide
PubChem CID11950864
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC Name(2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCC1CCCC1)C(=O)NCC1CN(S(=O)(=O)c2ccccc2C#N)CCO1
InChIInChI=1S/C25H36N4O5S/c1-18(2)24(28-23(30)12-11-19-7-3-4-8-19)25(31)27-16-21-17-29(13-14-34-21)35(32,33)22-10-6-5-9-20(22)15-26/h5-6,9-10,18-19,21,24H,3-4,7-8,11-14,16-17H2,1-2H3,(H,27,31)(H,28,30)/t21?,24-/m0/s1
InChIKeyUWRJQNUHYFLIKY-FHZUCYEKSA-N
XLogP2.18
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide with MolForge

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Related Compounds

N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
CID 11951930
(2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide
CID 11951925
3-cyclopentyl-N-[(4-methylsulfonylmorpholin-2-yl)methyl]propanamide
CID 56750918
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
CID 131910177
2-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 62358133
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9286693
1-(2-cyanophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 55967746
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474
propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 7405142
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 93144997

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide (CID 11950864) is (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide is CC(C)[C@H](NC(=O)CCC1CCCC1)C(=O)NCC1CN(S(=O)(=O)c2ccccc2C#N)CCO1.
What is the InChIKey of (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide?
The InChIKey is UWRJQNUHYFLIKY-FHZUCYEKSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-18(2)24(28-23(30)12-11-19-7-3-4-8-19)25(31)27-16-21-17-29(13-14-34-21)35(32,33)22-10-6-5-9-20(22)15-26/h5-6,9-10,18-19,21,24H,3-4,7-8,11-14,16-17H2,1-2H3,(H,27,31)(H,28,30)/t21?,24-/m0/s1.
What are the key properties of (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide?
(2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide has a molecular weight of 504.65 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide is sourced from PubChem (CID 11950864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).