methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate

C29H37N3O6 — CID 155036039

IUPACmethyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)C(NC(=O)OCc2ccccc2)C2CCCCC2)cc1)C(=O)OC
InChIInChI=1S/C29H37N3O6/c1-3-25(33)31-24(28(35)37-2)18-20-14-16-23(17-15-20)30-27(34)26(22-12-8-5-9-13-22)32-29(36)38-19-21-10-6-4-7-11-21/h4,6-7,10-11,14-17,22,24,26H,3,5,8-9,12-13,18-19H2,1-2H3,(H,30,34)(H,31,33)(H,32,36)/t24-,26?/m1/s1
InChIKeyAXSPHUXLSCRIMD-RMVMEJTISA-N
MW523.63 g/mol
LogP4.11
Rot. Bonds11

About methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate

methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate (PubChem CID 155036039) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate
PubChem CID155036039
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Namemethyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)C(NC(=O)OCc2ccccc2)C2CCCCC2)cc1)C(=O)OC
InChIInChI=1S/C29H37N3O6/c1-3-25(33)31-24(28(35)37-2)18-20-14-16-23(17-15-20)30-27(34)26(22-12-8-5-9-13-22)32-29(36)38-19-21-10-6-4-7-11-21/h4,6-7,10-11,14-17,22,24,26H,3,5,8-9,12-13,18-19H2,1-2H3,(H,30,34)(H,31,33)(H,32,36)/t24-,26?/m1/s1
InChIKeyAXSPHUXLSCRIMD-RMVMEJTISA-N
XLogP4.11
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate with MolForge

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Related Compounds

methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
CID 154618364
benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 22863336
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid
CID 155024726
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate
CID 67140444
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017205
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate?
The IUPAC name of methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate (CID 155036039) is methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate?
The canonical SMILES for methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate is CCC(=O)N[C@H](Cc1ccc(NC(=O)C(NC(=O)OCc2ccccc2)C2CCCCC2)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate?
The InChIKey is AXSPHUXLSCRIMD-RMVMEJTISA-N. The full InChI is InChI=1S/C29H37N3O6/c1-3-25(33)31-24(28(35)37-2)18-20-14-16-23(17-15-20)30-27(34)26(22-12-8-5-9-13-22)32-29(36)38-19-21-10-6-4-7-11-21/h4,6-7,10-11,14-17,22,24,26H,3,5,8-9,12-13,18-19H2,1-2H3,(H,30,34)(H,31,33)(H,32,36)/t24-,26?/m1/s1.
What are the key properties of methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate?
methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate has a molecular weight of 523.63 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate is sourced from PubChem (CID 155036039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).