methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C33H36Cl2N2O5 — CID 134355822

IUPACmethyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCC(NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H36Cl2N2O5/c1-41-33(40)30(18-22-9-14-27(15-10-22)42-21-24-5-3-2-4-6-24)37-32(39)19-23-7-12-26(13-8-23)36-31(38)20-25-11-16-28(34)29(35)17-25/h2-6,9-11,14-17,23,26,30H,7-8,12-13,18-21H2,1H3,(H,36,38)(H,37,39)/t23?,26?,30-/m0/s1
InChIKeyYDPUJGOJRBOASS-GRFFYOSDSA-N
MW611.57 g/mol
LogP6.08
Rot. Bonds12

About methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 134355822) has the molecular formula C33H36Cl2N2O5 and a molecular weight of 611.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID134355822
Molecular FormulaC33H36Cl2N2O5
Molecular Weight611.57 g/mol
Exact Mass610.20
IUPAC Namemethyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCC(NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H36Cl2N2O5/c1-41-33(40)30(18-22-9-14-27(15-10-22)42-21-24-5-3-2-4-6-24)37-32(39)19-23-7-12-26(13-8-23)36-31(38)20-25-11-16-28(34)29(35)17-25/h2-6,9-11,14-17,23,26,30H,7-8,12-13,18-21H2,1H3,(H,36,38)(H,37,39)/t23?,26?,30-/m0/s1
InChIKeyYDPUJGOJRBOASS-GRFFYOSDSA-N
XLogP6.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355817
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
methyl 2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 134355651
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 147470035
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 134349126
[2-(cyclopropylamino)-2-oxoethyl]-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8911616
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 134355822) is methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCC(NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is YDPUJGOJRBOASS-GRFFYOSDSA-N. The full InChI is InChI=1S/C33H36Cl2N2O5/c1-41-33(40)30(18-22-9-14-27(15-10-22)42-21-24-5-3-2-4-6-24)37-32(39)19-23-7-12-26(13-8-23)36-31(38)20-25-11-16-28(34)29(35)17-25/h2-6,9-11,14-17,23,26,30H,7-8,12-13,18-21H2,1H3,(H,36,38)(H,37,39)/t23?,26?,30-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 611.57 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 134355822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).