4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide

C22H33N5O3 — CID 162396398

IUPAC4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)C1CCC(C#N)CC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H33N5O3/c1-22(2,3)11-18(27-20(29)15-6-4-14(12-23)5-7-15)21(30)26-17(13-24)10-16-8-9-25-19(16)28/h14-18H,4-11H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)/t14?,15?,16-,17-,18-/m0/s1
InChIKeyQLWOSILDDBBNKU-CNFALQKSSA-N
MW415.54 g/mol
LogP1.77
Rot. Bonds7

About 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide

4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide (PubChem CID 162396398) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide
PubChem CID162396398
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)C1CCC(C#N)CC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H33N5O3/c1-22(2,3)11-18(27-20(29)15-6-4-14(12-23)5-7-15)21(30)26-17(13-24)10-16-8-9-25-19(16)28/h14-18H,4-11H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)/t14?,15?,16-,17-,18-/m0/s1
InChIKeyQLWOSILDDBBNKU-CNFALQKSSA-N
XLogP1.77
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1-Cyclohexanecarbonyl-piperidin-4-ylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 10904132
Cyclohexanecarboxylic acid {4-[2-(2-cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-cyclohexyl}-amide
CID 11089704
N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-1-methylcyclohexanecarboxamide
CID 44560268
(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 168679328
N-(1-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-3-methyl-1-oxobutan-2-yl)-4-methylcyclohexanecarboxamide
CID 3240291
WO2021250648, Example 29
CID 162396396
US11351149, Example 31
CID 163283245
(2S)-N-[(2S)-1-[(1-carbamoylcyclohexyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 44281940
H-Pyr-Leu-Lys-Ac6c-NH2
CID 73350280
(2S)-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 75411407
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 172454955
WO2021250648, Example 2
CID 162396373

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide (CID 162396398) is 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide is CC(C)(C)C[C@H](NC(=O)C1CCC(C#N)CC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is QLWOSILDDBBNKU-CNFALQKSSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-22(2,3)11-18(27-20(29)15-6-4-14(12-23)5-7-15)21(30)26-17(13-24)10-16-8-9-25-19(16)28/h14-18H,4-11H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)/t14?,15?,16-,17-,18-/m0/s1.
What are the key properties of 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide?
4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162396398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).