(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid

C21H29N3O4 — CID 90040801

IUPAC(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C21H29N3O4/c1-13(22-2)19(25)23-17(14-8-4-3-5-9-14)20(26)24-12-15-10-6-7-11-16(15)18(24)21(27)28/h6-7,10-11,13-14,17-18,22H,3-5,8-9,12H2,1-2H3,(H,23,25)(H,27,28)/t13-,17-,18-/m0/s1
InChIKeyRNXNHSBMCBESOF-KKXDTOCCSA-N
MW387.48 g/mol
LogP1.83
Rot. Bonds6

About (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid

(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid (PubChem CID 90040801) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
PubChem CID90040801
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C21H29N3O4/c1-13(22-2)19(25)23-17(14-8-4-3-5-9-14)20(26)24-12-15-10-6-7-11-16(15)18(24)21(27)28/h6-7,10-11,13-14,17-18,22H,3-5,8-9,12H2,1-2H3,(H,23,25)(H,27,28)/t13-,17-,18-/m0/s1
InChIKeyRNXNHSBMCBESOF-KKXDTOCCSA-N
XLogP1.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid with MolForge

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Related Compounds

(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
CID 118252507
(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040532
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)-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)-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
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
(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
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
(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-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 140529615
N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041007

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid?
The IUPAC name of (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid (CID 90040801) is (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid?
The canonical SMILES for (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)O)C1CCCCC1.
What is the InChIKey of (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid?
The InChIKey is RNXNHSBMCBESOF-KKXDTOCCSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(22-2)19(25)23-17(14-8-4-3-5-9-14)20(26)24-12-15-10-6-7-11-16(15)18(24)21(27)28/h6-7,10-11,13-14,17-18,22H,3-5,8-9,12H2,1-2H3,(H,23,25)(H,27,28)/t13-,17-,18-/m0/s1.
What are the key properties of (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid?
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 90040801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).