methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate

C25H26N2O5 — CID 38032325

IUPACmethyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C25H26N2O5/c1-32-25(31)21(14-16-8-4-2-5-9-16)26-22(28)17-12-13-19-20(15-17)24(30)27(23(19)29)18-10-6-3-7-11-18/h2,4-5,8-9,12-13,15,18,21H,3,6-7,10-11,14H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyGUHFARMELPEEON-NRFANRHFSA-N
MW434.49 g/mol
LogP3.13
Rot. Bonds6

About methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate (PubChem CID 38032325) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate
PubChem CID38032325
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Namemethyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C25H26N2O5/c1-32-25(31)21(14-16-8-4-2-5-9-16)26-22(28)17-12-13-19-20(15-17)24(30)27(23(19)29)18-10-6-3-7-11-18/h2,4-5,8-9,12-13,15,18,21H,3,6-7,10-11,14H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyGUHFARMELPEEON-NRFANRHFSA-N
XLogP3.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-1,3-dioxo-N-[(1R)-1-phenylethyl]isoindole-5-carboxamide
CID 26911738
methyl 2-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-phenylpropanoate
CID 4789733
methyl (2S)-2-[[1-cyclohexyl-5-(methylcarbamoyl)-4-oxopyridine-3-carbonyl]amino]-3-phenylpropanoate
CID 26359512
2-cyclohexyl-1,3-dioxo-N-(2-phenoxyethyl)isoindole-5-carboxamide
CID 27758114
phenyl N-[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571993
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 2639465
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
N-(2-amino-2-methylpropyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119627052
2-cyclohexyl-1,3-dioxo-N-[3-oxo-3-(propan-2-ylamino)propyl]isoindole-5-carboxamide
CID 55599710
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
1-phenylethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510789

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate (CID 38032325) is methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is GUHFARMELPEEON-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-32-25(31)21(14-16-8-4-2-5-9-16)26-22(28)17-12-13-19-20(15-17)24(30)27(23(19)29)18-10-6-3-7-11-18/h2,4-5,8-9,12-13,15,18,21H,3,6-7,10-11,14H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 434.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 38032325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).