ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate

C32H33Cl2N3O5 — CID 67483173

IUPACethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate
SMILESCCOC(=O)C(O)CNC(=O)c1ccc(C(NC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C32H33Cl2N3O5/c1-2-42-31(40)28(38)19-35-30(39)24-14-12-23(13-15-24)29(37-32(41)36-27-17-25(33)16-26(34)18-27)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h6,8-18,28-29,38H,2-5,7,19H2,1H3,(H,35,39)(H2,36,37,41)
InChIKeyXZZTVYVTFFTWEW-UHFFFAOYSA-N
MW610.54 g/mol
LogP6.52
Rot. Bonds10

About ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate

ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate (PubChem CID 67483173) has the molecular formula C32H33Cl2N3O5 and a molecular weight of 610.54 g/mol. Its IUPAC name is ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate
PubChem CID67483173
Molecular FormulaC32H33Cl2N3O5
Molecular Weight610.54 g/mol
Exact Mass609.18
IUPAC Nameethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate
SMILESCCOC(=O)C(O)CNC(=O)c1ccc(C(NC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C32H33Cl2N3O5/c1-2-42-31(40)28(38)19-35-30(39)24-14-12-23(13-15-24)29(37-32(41)36-27-17-25(33)16-26(34)18-27)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h6,8-18,28-29,38H,2-5,7,19H2,1H3,(H,35,39)(H2,36,37,41)
InChIKeyXZZTVYVTFFTWEW-UHFFFAOYSA-N
XLogP6.52
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate?
The IUPAC name of ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate (CID 67483173) is ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate?
The canonical SMILES for ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate is CCOC(=O)C(O)CNC(=O)c1ccc(C(NC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate?
The InChIKey is XZZTVYVTFFTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N3O5/c1-2-42-31(40)28(38)19-35-30(39)24-14-12-23(13-15-24)29(37-32(41)36-27-17-25(33)16-26(34)18-27)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h6,8-18,28-29,38H,2-5,7,19H2,1H3,(H,35,39)(H2,36,37,41).
What are the key properties of ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate?
ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate has a molecular weight of 610.54 g/mol, XLogP of 6.52, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 67483173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).