(2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C19H29N3O2 — CID 141399127

IUPAC(2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2CC1(C)C)C(C)C
InChIInChI=1S/C19H29N3O2/c1-12(2)16(21-17(23)13(3)20-6)18(24)22-15-10-8-7-9-14(15)11-19(22,4)5/h7-10,12-13,16,20H,11H2,1-6H3,(H,21,23)/t13-,16-/m0/s1
InChIKeyNYEHRZOENDKJSE-BBRMVZONSA-N
MW331.46 g/mol
LogP2.10
Rot. Bonds5

About (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 141399127) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID141399127
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2CC1(C)C)C(C)C
InChIInChI=1S/C19H29N3O2/c1-12(2)16(21-17(23)13(3)20-6)18(24)22-15-10-8-7-9-14(15)11-19(22,4)5/h7-10,12-13,16,20H,11H2,1-6H3,(H,21,23)/t13-,16-/m0/s1
InChIKeyNYEHRZOENDKJSE-BBRMVZONSA-N
XLogP2.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
1-(2,2-dimethyl-3H-indol-1-yl)ethanone
CID 22217727
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 110348935
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041007
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041381
1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide
CID 135292912
2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3H-indole-2-carboxylic acid
CID 70199120
(2S)-N-[(2S)-1-[2-(1-amino-2-oxopropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 118354013
[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate
CID 126503807
(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 144572630
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
CID 118252513

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 141399127) is (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2CC1(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is NYEHRZOENDKJSE-BBRMVZONSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-12(2)16(21-17(23)13(3)20-6)18(24)22-15-10-8-7-9-14(15)11-19(22,4)5/h7-10,12-13,16,20H,11H2,1-6H3,(H,21,23)/t13-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 331.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(2,2-dimethyl-3H-indol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 141399127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).