N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C26H40N4O2 — CID 11669363

IUPACN-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCCC1CN1CCc2ccccc2C1)C1CCCCC1
InChIInChI=1S/C26H40N4O2/c1-19(27-2)25(31)28-24(21-10-4-3-5-11-21)26(32)30-15-8-13-23(30)18-29-16-14-20-9-6-7-12-22(20)17-29/h6-7,9,12,19,21,23-24,27H,3-5,8,10-11,13-18H2,1-2H3,(H,28,31)/t19?,23?,24-/m0/s1
InChIKeyRQYFXGBRTYNXHC-TVNWEXPRSA-N
MW440.63 g/mol
LogP2.71
Rot. Bonds7

About N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 11669363) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID11669363
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC NameN-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCCC1CN1CCc2ccccc2C1)C1CCCCC1
InChIInChI=1S/C26H40N4O2/c1-19(27-2)25(31)28-24(21-10-4-3-5-11-21)26(32)30-15-8-13-23(30)18-29-16-14-20-9-6-7-12-22(20)17-29/h6-7,9,12,19,21,23-24,27H,3-5,8,10-11,13-18H2,1-2H3,(H,28,31)/t19?,23?,24-/m0/s1
InChIKeyRQYFXGBRTYNXHC-TVNWEXPRSA-N
XLogP2.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 140529615
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59788052
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 131858992
N-[1-cyclohexyl-2-[2-[5-(2,3-dihydroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25064715
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 155215063
N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 155131998
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide
CID 91919809
N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 166868084
N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 155132020

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 11669363) is N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H](C(=O)N1CCCC1CN1CCc2ccccc2C1)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is RQYFXGBRTYNXHC-TVNWEXPRSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-19(27-2)25(31)28-24(21-10-4-3-5-11-21)26(32)30-15-8-13-23(30)18-29-16-14-20-9-6-7-12-22(20)17-29/h6-7,9,12,19,21,23-24,27H,3-5,8,10-11,13-18H2,1-2H3,(H,28,31)/t19?,23?,24-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 440.63 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 11669363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).