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

C21H34N4O3 — CID 162396392

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide
SMILESCC(C)(C)C[C@H](NC(=O)C1CCCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H34N4O3/c1-21(2,3)12-17(25-19(27)14-7-5-4-6-8-14)20(28)24-16(13-22)11-15-9-10-23-18(15)26/h14-17H,4-12H2,1-3H3,(H,23,26)(H,24,28)(H,25,27)/t15-,16-,17-/m0/s1
InChIKeyWGCBWOLRJCSFSX-ULQDDVLXSA-N
MW390.53 g/mol
LogP2.02
Rot. Bonds7

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

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide (PubChem CID 162396392) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide
PubChem CID162396392
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide
SMILESCC(C)(C)C[C@H](NC(=O)C1CCCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H34N4O3/c1-21(2,3)12-17(25-19(27)14-7-5-4-6-8-14)20(28)24-16(13-22)11-15-9-10-23-18(15)26/h14-17H,4-12H2,1-3H3,(H,23,26)(H,24,28)(H,25,27)/t15-,16-,17-/m0/s1
InChIKeyWGCBWOLRJCSFSX-ULQDDVLXSA-N
XLogP2.02
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-cyclohexyloxy-2-(2,2-dimethylpropyl)-4-oxohexanamide;(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-cyclohexyloxy-2-(2,2-dimethylpropyl)-4-oxohexanamide
CID 165022688
N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide
CID 175458093
4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide
CID 162396380
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
CID 164532035
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
CID 174217154
7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166611602
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3,3-dimethyl-2-(methylamino)butanamide
CID 166975891
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5,6-difluoro-1H-benzimidazole-2-carboxamide
CID 163283386
7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide
CID 163283382
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-6-methyl-1H-indole-2-carboxamide
CID 163283270
6,7-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163627553
6-chloro-N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166749612

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide (CID 162396392) is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide is CC(C)(C)C[C@H](NC(=O)C1CCCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide?
The InChIKey is WGCBWOLRJCSFSX-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-21(2,3)12-17(25-19(27)14-7-5-4-6-8-14)20(28)24-16(13-22)11-15-9-10-23-18(15)26/h14-17H,4-12H2,1-3H3,(H,23,26)(H,24,28)(H,25,27)/t15-,16-,17-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide has a molecular weight of 390.53 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 162396392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).