methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate

C33H38N2O14 — CID 10439599

IUPACmethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C33H38N2O14/c1-18(36)46-26-12-10-22(16-28(26)48-20(3)38)14-24(32(42)44-5)34-30(40)8-7-9-31(41)35-25(33(43)45-6)15-23-11-13-27(47-19(2)37)29(17-23)49-21(4)39/h10-13,16-17,24-25H,7-9,14-15H2,1-6H3,(H,34,40)(H,35,41)/t24-,25-/m0/s1
InChIKeyNDPWXMQUXAKCDF-DQEYMECFSA-N
MW686.67 g/mol
LogP1.66
Rot. Bonds16

About methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate

methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate (PubChem CID 10439599) has the molecular formula C33H38N2O14 and a molecular weight of 686.67 g/mol. Its IUPAC name is methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
PubChem CID10439599
Molecular FormulaC33H38N2O14
Molecular Weight686.67 g/mol
Exact Mass686.23
IUPAC Namemethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C33H38N2O14/c1-18(36)46-26-12-10-22(16-28(26)48-20(3)38)14-24(32(42)44-5)34-30(40)8-7-9-31(41)35-25(33(43)45-6)15-23-11-13-27(47-19(2)37)29(17-23)49-21(4)39/h10-13,16-17,24-25H,7-9,14-15H2,1-6H3,(H,34,40)(H,35,41)/t24-,25-/m0/s1
InChIKeyNDPWXMQUXAKCDF-DQEYMECFSA-N
XLogP1.66
TPSA216.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.67
LogP ≤ 51.66
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-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate (CID 10439599) is methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC(=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-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate?
The InChIKey is NDPWXMQUXAKCDF-DQEYMECFSA-N. The full InChI is InChI=1S/C33H38N2O14/c1-18(36)46-26-12-10-22(16-28(26)48-20(3)38)14-24(32(42)44-5)34-30(40)8-7-9-31(41)35-25(33(43)45-6)15-23-11-13-27(47-19(2)37)29(17-23)49-21(4)39/h10-13,16-17,24-25H,7-9,14-15H2,1-6H3,(H,34,40)(H,35,41)/t24-,25-/m0/s1.
What are the key properties of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate?
methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate has a molecular weight of 686.67 g/mol, XLogP of 1.66, 16 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-[[5-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 10439599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).