methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate

C33H39NO5 — CID 126717303

IUPACmethyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(N(Cc2ccc(Cc3cccc(OC)c3)cc2C)C(=O)C2CCC(O)CC2)c1
InChIInChI=1S/C33H39NO5/c1-23-18-26(19-25-7-5-9-31(21-25)38-2)10-12-28(23)22-34(33(37)27-13-15-30(35)16-14-27)29-8-4-6-24(20-29)11-17-32(36)39-3/h4-10,12,18,20-21,27,30,35H,11,13-17,19,22H2,1-3H3
InChIKeyHMICGZWNYQKNLH-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.78
Rot. Bonds10

About methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate

methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate (PubChem CID 126717303) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate
PubChem CID126717303
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Namemethyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(N(Cc2ccc(Cc3cccc(OC)c3)cc2C)C(=O)C2CCC(O)CC2)c1
InChIInChI=1S/C33H39NO5/c1-23-18-26(19-25-7-5-9-31(21-25)38-2)10-12-28(23)22-34(33(37)27-13-15-30(35)16-14-27)29-8-4-6-24(20-29)11-17-32(36)39-3/h4-10,12,18,20-21,27,30,35H,11,13-17,19,22H2,1-3H3
InChIKeyHMICGZWNYQKNLH-UHFFFAOYSA-N
XLogP5.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate with MolForge

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Related Compounds

W54011
CID 5311122
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10939815
(E)-3-{3-[Cyclohexanecarbonyl-(3''-trifluoromethoxy-biphenyl-4-ylmethyl)-amino]-phenyl}-acrylic acid methyl ester
CID 10940474
(E)-3-[3-(Cyclohexanecarbonyl-{4-[(E)-2-(4-methoxy-phenyl)-vinyl]-benzyl}-amino)-phenyl]-acrylic acid methyl ester
CID 11145640
2-(4''-Acetamido-2''-(((benzyloxycarbonyl)(ethyl)amino)methyl)-6-methoxybiphenyl-3-yl)acetic acid
CID 44158600
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
CID 154684132
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10863818
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11027458
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11135300
C5a Receptor Antagonist, W-54011
CID 5311121
(N-methoxycarbonylanilino)methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 44441097
2-(3-methoxyphenyl)-N-[3-(4-methoxyphenyl)phenyl]-N-methylacetamide
CID 53316606

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate (CID 126717303) is methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate is COC(=O)CCc1cccc(N(Cc2ccc(Cc3cccc(OC)c3)cc2C)C(=O)C2CCC(O)CC2)c1.
What is the InChIKey of methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate?
The InChIKey is HMICGZWNYQKNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5/c1-23-18-26(19-25-7-5-9-31(21-25)38-2)10-12-28(23)22-34(33(37)27-13-15-30(35)16-14-27)29-8-4-6-24(20-29)11-17-32(36)39-3/h4-10,12,18,20-21,27,30,35H,11,13-17,19,22H2,1-3H3.
What are the key properties of methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate?
methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate has a molecular weight of 529.68 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-[(3-methoxyphenyl)methyl]-2-methylphenyl]methyl]amino]phenyl]propanoate is sourced from PubChem (CID 126717303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).