methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate

C33H32N2O6 — CID 171356292

IUPACmethyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C33H32N2O6/c1-21(24-11-12-26-20-28(40-2)16-13-25(26)19-24)31(37)34-29(17-23-9-14-27(36)15-10-23)32(38)35-30(33(39)41-3)18-22-7-5-4-6-8-22/h4-16,18-21,29,36H,17H2,1-3H3,(H,34,37)(H,35,38)/b30-18-/t21-,29-/m0/s1
InChIKeyAWQDBGIPEDAZSD-IMKMNRISSA-N
MW552.63 g/mol
LogP4.72
Rot. Bonds10

About methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate

methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate (PubChem CID 171356292) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate
PubChem CID171356292
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Namemethyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C33H32N2O6/c1-21(24-11-12-26-20-28(40-2)16-13-25(26)19-24)31(37)34-29(17-23-9-14-27(36)15-10-23)32(38)35-30(33(39)41-3)18-22-7-5-4-6-8-22/h4-16,18-21,29,36H,17H2,1-3H3,(H,34,37)(H,35,38)/b30-18-/t21-,29-/m0/s1
InChIKeyAWQDBGIPEDAZSD-IMKMNRISSA-N
XLogP4.72
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate (CID 171356292) is methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate?
The InChIKey is AWQDBGIPEDAZSD-IMKMNRISSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-21(24-11-12-26-20-28(40-2)16-13-25(26)19-24)31(37)34-29(17-23-9-14-27(36)15-10-23)32(38)35-30(33(39)41-3)18-22-7-5-4-6-8-22/h4-16,18-21,29,36H,17H2,1-3H3,(H,34,37)(H,35,38)/b30-18-/t21-,29-/m0/s1.
What are the key properties of methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate?
methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate has a molecular weight of 552.63 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate is sourced from PubChem (CID 171356292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).