(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide

C26H33N3O4 — CID 157340956

IUPAC(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
SMILESCOc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C26H33N3O4/c1-16(2)11-18(26(32)28-19(15-27)12-17-7-4-5-9-23(17)30)13-24(31)22-14-20-21(29-22)8-6-10-25(20)33-3/h6,8,10,14,16-19,29H,4-5,7,9,11-13H2,1-3H3,(H,28,32)/t17-,18+,19-/m0/s1
InChIKeyBGJREPFNQPRHTJ-OTWHNJEPSA-N
MW451.57 g/mol
LogP4.57
Rot. Bonds10

About (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide

(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide (PubChem CID 157340956) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
PubChem CID157340956
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
SMILESCOc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C26H33N3O4/c1-16(2)11-18(26(32)28-19(15-27)12-17-7-4-5-9-23(17)30)13-24(31)22-14-20-21(29-22)8-6-10-25(20)33-3/h6,8,10,14,16-19,29H,4-5,7,9,11-13H2,1-3H3,(H,28,32)/t17-,18+,19-/m0/s1
InChIKeyBGJREPFNQPRHTJ-OTWHNJEPSA-N
XLogP4.57
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide
CID 163621061
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide
CID 159682143
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069987
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069988
(2R)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 158044758
[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate
CID 164995750
(2R)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4,4-dimethylpentanamide
CID 163444399
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
CID 159806233
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-aza-5-silaspiro[4.4]nonane-3-carboxamide
CID 163967982
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163538061
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163664793
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 159426689

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide?
The IUPAC name of (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide (CID 157340956) is (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide is COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12.
What is the InChIKey of (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide?
The InChIKey is BGJREPFNQPRHTJ-OTWHNJEPSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-16(2)11-18(26(32)28-19(15-27)12-17-7-4-5-9-23(17)30)13-24(31)22-14-20-21(29-22)8-6-10-25(20)33-3/h6,8,10,14,16-19,29H,4-5,7,9,11-13H2,1-3H3,(H,28,32)/t17-,18+,19-/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide?
(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide has a molecular weight of 451.57 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 157340956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).