methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate

C26H36Cl2N2O4 — CID 139497422

IUPACmethyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)CC1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H36Cl2N2O4/c1-34-26(33)23(16-18-5-3-2-4-6-18)29-24(31)17-20-11-13-30(14-12-20)25(32)10-8-19-7-9-21(27)22(28)15-19/h7,9,15,18,20,23H,2-6,8,10-14,16-17H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeyJOCDLYWFVCNCAB-QHCPKHFHSA-N
MW511.49 g/mol
LogP5.18
Rot. Bonds9

About methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate

methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate (PubChem CID 139497422) has the molecular formula C26H36Cl2N2O4 and a molecular weight of 511.49 g/mol. Its IUPAC name is methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate
PubChem CID139497422
Molecular FormulaC26H36Cl2N2O4
Molecular Weight511.49 g/mol
Exact Mass510.21
IUPAC Namemethyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)CC1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H36Cl2N2O4/c1-34-26(33)23(16-18-5-3-2-4-6-18)29-24(31)17-20-11-13-30(14-12-20)25(32)10-8-19-7-9-21(27)22(28)15-19/h7,9,15,18,20,23H,2-6,8,10-14,16-17H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeyJOCDLYWFVCNCAB-QHCPKHFHSA-N
XLogP5.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 134355651
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 139497509
4-(3,4-dichlorophenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545173
methyl 2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 153344303
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 139497545
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
3-(3,4-dichlorophenyl)-1-[3-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 110416463
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
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-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
N-[(2S)-4-cyclopentyl-3-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 152963684

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate (CID 139497422) is methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate is COC(=O)[C@H](CC1CCCCC1)NC(=O)CC1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate?
The InChIKey is JOCDLYWFVCNCAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36Cl2N2O4/c1-34-26(33)23(16-18-5-3-2-4-6-18)29-24(31)17-20-11-13-30(14-12-20)25(32)10-8-19-7-9-21(27)22(28)15-19/h7,9,15,18,20,23H,2-6,8,10-14,16-17H2,1H3,(H,29,31)/t23-/m0/s1.
What are the key properties of methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate?
methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate has a molecular weight of 511.49 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 139497422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).