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

C34H32N2O8 — CID 11307885

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C34H32N2O8/c1-43-33(41)29(19-21-11-15-23(37)16-12-21)35-31(39)27-9-5-3-7-25(27)26-8-4-6-10-28(26)32(40)36-30(34(42)44-2)20-22-13-17-24(38)18-14-22/h3-18,29-30,37-38H,19-20H2,1-2H3,(H,35,39)(H,36,40)/t29-,30-/m0/s1
InChIKeyPEPRUAAKVJPBTQ-KYJUHHDHSA-N
MW596.64 g/mol
LogP3.79
Rot. Bonds11

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

methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate (PubChem CID 11307885) has the molecular formula C34H32N2O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
PubChem CID11307885
Molecular FormulaC34H32N2O8
Molecular Weight596.64 g/mol
Exact Mass596.22
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C34H32N2O8/c1-43-33(41)29(19-21-11-15-23(37)16-12-21)35-31(39)27-9-5-3-7-25(27)26-8-4-6-10-28(26)32(40)36-30(34(42)44-2)20-22-13-17-24(38)18-14-22/h3-18,29-30,37-38H,19-20H2,1-2H3,(H,35,39)(H,36,40)/t29-,30-/m0/s1
InChIKeyPEPRUAAKVJPBTQ-KYJUHHDHSA-N
XLogP3.79
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate (CID 11307885) is methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate?
The InChIKey is PEPRUAAKVJPBTQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H32N2O8/c1-43-33(41)29(19-21-11-15-23(37)16-12-21)35-31(39)27-9-5-3-7-25(27)26-8-4-6-10-28(26)32(40)36-30(34(42)44-2)20-22-13-17-24(38)18-14-22/h3-18,29-30,37-38H,19-20H2,1-2H3,(H,35,39)(H,36,40)/t29-,30-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate has a molecular weight of 596.64 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 11307885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).