N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C26H39N3O3 — CID 140529615

IUPACN-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COC1Cc2ccccc2C1)C1CCCCC1
InChIInChI=1S/C26H39N3O3/c1-18(27-2)25(30)28-24(19-9-4-3-5-10-19)26(31)29-14-8-13-22(29)17-32-23-15-20-11-6-7-12-21(20)16-23/h6-7,11-12,18-19,22-24,27H,3-5,8-10,13-17H2,1-2H3,(H,28,30)/t18?,22-,24-/m0/s1
InChIKeyIHOFOFPBSFTGGR-YTFLEALVSA-N
MW441.62 g/mol
LogP2.83
Rot. Bonds8

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

N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 140529615) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID140529615
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC NameN-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COC1Cc2ccccc2C1)C1CCCCC1
InChIInChI=1S/C26H39N3O3/c1-18(27-2)25(30)28-24(19-9-4-3-5-10-19)26(31)29-14-8-13-22(29)17-32-23-15-20-11-6-7-12-21(20)16-23/h6-7,11-12,18-19,22-24,27H,3-5,8-10,13-17H2,1-2H3,(H,28,30)/t18?,22-,24-/m0/s1
InChIKeyIHOFOFPBSFTGGR-YTFLEALVSA-N
XLogP2.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11669363
(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
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 172908439
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 54670462
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
(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-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 174318697
N-[1-cyclohexyl-2-[2-[5-(2,3-dihydroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25064715

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 140529615) is N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COC1Cc2ccccc2C1)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is IHOFOFPBSFTGGR-YTFLEALVSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-18(27-2)25(30)28-24(19-9-4-3-5-10-19)26(31)29-14-8-13-22(29)17-32-23-15-20-11-6-7-12-21(20)16-23/h6-7,11-12,18-19,22-24,27H,3-5,8-10,13-17H2,1-2H3,(H,28,30)/t18?,22-,24-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 441.62 g/mol, XLogP of 2.83, 8 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-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 140529615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).