methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate

C34H34N2O7 — CID 102517154

IUPACmethyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C1(OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C34H34N2O7/c1-42-31(39)27(21-23-13-5-2-6-14-23)35-33(41)34(19-11-4-12-20-34)43-32(40)28(22-24-15-7-3-8-16-24)36-29(37)25-17-9-10-18-26(25)30(36)38/h2-3,5-10,13-18,27-28H,4,11-12,19-22H2,1H3,(H,35,41)/t27-,28-/m0/s1
InChIKeyBEHDQCYFJSKIDU-NSOVKSMOSA-N
MW582.65 g/mol
LogP4.04
Rot. Bonds10

About methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 102517154) has the molecular formula C34H34N2O7 and a molecular weight of 582.65 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
PubChem CID102517154
Molecular FormulaC34H34N2O7
Molecular Weight582.65 g/mol
Exact Mass582.24
IUPAC Namemethyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C1(OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C34H34N2O7/c1-42-31(39)27(21-23-13-5-2-6-14-23)35-33(41)34(19-11-4-12-20-34)43-32(40)28(22-24-15-7-3-8-16-24)36-29(37)25-17-9-10-18-26(25)30(36)38/h2-3,5-10,13-18,27-28H,4,11-12,19-22H2,1H3,(H,35,41)/t27-,28-/m0/s1
InChIKeyBEHDQCYFJSKIDU-NSOVKSMOSA-N
XLogP4.04
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate (CID 102517154) is methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C1(OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCCCC1.
What is the InChIKey of methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate?
The InChIKey is BEHDQCYFJSKIDU-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H34N2O7/c1-42-31(39)27(21-23-13-5-2-6-14-23)35-33(41)34(19-11-4-12-20-34)43-32(40)28(22-24-15-7-3-8-16-24)36-29(37)25-17-9-10-18-26(25)30(36)38/h2-3,5-10,13-18,27-28H,4,11-12,19-22H2,1H3,(H,35,41)/t27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 582.65 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102517154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).