methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate

C32H36N2O14 — CID 10439470

IUPACmethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C32H36N2O14/c1-17(35)45-25-9-7-21(15-27(25)47-19(3)37)13-23(31(41)43-5)33-29(39)11-12-30(40)34-24(32(42)44-6)14-22-8-10-26(46-18(2)36)28(16-22)48-20(4)38/h7-10,15-16,23-24H,11-14H2,1-6H3,(H,33,39)(H,34,40)/t23-,24-/m0/s1
InChIKeySYRWBTMBDNBLBE-ZEQRLZLVSA-N
MW672.64 g/mol
LogP1.27
Rot. Bonds15

About methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate

methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate (PubChem CID 10439470) has the molecular formula C32H36N2O14 and a molecular weight of 672.64 g/mol. Its IUPAC name is methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate
PubChem CID10439470
Molecular FormulaC32H36N2O14
Molecular Weight672.64 g/mol
Exact Mass672.22
IUPAC Namemethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C32H36N2O14/c1-17(35)45-25-9-7-21(15-27(25)47-19(3)37)13-23(31(41)43-5)33-29(39)11-12-30(40)34-24(32(42)44-6)14-22-8-10-26(46-18(2)36)28(16-22)48-20(4)38/h7-10,15-16,23-24H,11-14H2,1-6H3,(H,33,39)(H,34,40)/t23-,24-/m0/s1
InChIKeySYRWBTMBDNBLBE-ZEQRLZLVSA-N
XLogP1.27
TPSA216.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate (CID 10439470) is methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate?
The InChIKey is SYRWBTMBDNBLBE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H36N2O14/c1-17(35)45-25-9-7-21(15-27(25)47-19(3)37)13-23(31(41)43-5)33-29(39)11-12-30(40)34-24(32(42)44-6)14-22-8-10-26(46-18(2)36)28(16-22)48-20(4)38/h7-10,15-16,23-24H,11-14H2,1-6H3,(H,33,39)(H,34,40)/t23-,24-/m0/s1.
What are the key properties of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate?
methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 672.64 g/mol, XLogP of 1.27, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[4-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 10439470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).