methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate

C39H39N3O12 — CID 139041889

IUPACmethyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)c1
InChIInChI=1S/C39H39N3O12/c1-52-37(49)31(16-22-4-10-28(43)11-5-22)40-34(46)25-19-26(35(47)41-32(38(50)53-2)17-23-6-12-29(44)13-7-23)21-27(20-25)36(48)42-33(39(51)54-3)18-24-8-14-30(45)15-9-24/h4-15,19-21,31-33,43-45H,16-18H2,1-3H3,(H,40,46)(H,41,47)(H,42,48)/t31-,32-,33-/m0/s1
InChIKeyKWDIAIICXSGBRN-ZDCRTTOTSA-N
MW741.75 g/mol
LogP2.35
Rot. Bonds15

About methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 139041889) has the molecular formula C39H39N3O12 and a molecular weight of 741.75 g/mol. Its IUPAC name is methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID139041889
Molecular FormulaC39H39N3O12
Molecular Weight741.75 g/mol
Exact Mass741.25
IUPAC Namemethyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)c1
InChIInChI=1S/C39H39N3O12/c1-52-37(49)31(16-22-4-10-28(43)11-5-22)40-34(46)25-19-26(35(47)41-32(38(50)53-2)17-23-6-12-29(44)13-7-23)21-27(20-25)36(48)42-33(39(51)54-3)18-24-8-14-30(45)15-9-24/h4-15,19-21,31-33,43-45H,16-18H2,1-3H3,(H,40,46)(H,41,47)(H,42,48)/t31-,32-,33-/m0/s1
InChIKeyKWDIAIICXSGBRN-ZDCRTTOTSA-N
XLogP2.35
TPSA226.89 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.75
LogP ≤ 52.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
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methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
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methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
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CID 145400097
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
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methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
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CID 139986804
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 139041889) is methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is KWDIAIICXSGBRN-ZDCRTTOTSA-N. The full InChI is InChI=1S/C39H39N3O12/c1-52-37(49)31(16-22-4-10-28(43)11-5-22)40-34(46)25-19-26(35(47)41-32(38(50)53-2)17-23-6-12-29(44)13-7-23)21-27(20-25)36(48)42-33(39(51)54-3)18-24-8-14-30(45)15-9-24/h4-15,19-21,31-33,43-45H,16-18H2,1-3H3,(H,40,46)(H,41,47)(H,42,48)/t31-,32-,33-/m0/s1.
What are the key properties of methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 741.75 g/mol, XLogP of 2.35, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 139041889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).