methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

C40H37N3O10 — CID 10290329

IUPACmethyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1
InChIInChI=1S/C40H37N3O10/c1-48-32-13-21(14-33(49-2)37(32)44)34-25-15-30-31(53-19-52-30)16-26(25)36(27-18-51-40(47)35(27)34)42-23-10-8-20(9-11-23)38(45)43-29(39(46)50-3)12-22-17-41-28-7-5-4-6-24(22)28/h4-11,13-17,27,29,34-36,41-42,44H,12,18-19H2,1-3H3,(H,43,45)/t27-,29+,34+,35-,36+/m0/s1
InChIKeySCLAJQUFXXTIHN-AHPJTFCBSA-N
MW719.75 g/mol
LogP5.22
Rot. Bonds10

About methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 10290329) has the molecular formula C40H37N3O10 and a molecular weight of 719.75 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID10290329
Molecular FormulaC40H37N3O10
Molecular Weight719.75 g/mol
Exact Mass719.25
IUPAC Namemethyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1
InChIInChI=1S/C40H37N3O10/c1-48-32-13-21(14-33(49-2)37(32)44)34-25-15-30-31(53-19-52-30)16-26(25)36(27-18-51-40(47)35(27)34)42-23-10-8-20(9-11-23)38(45)43-29(39(46)50-3)12-22-17-41-28-7-5-4-6-24(22)28/h4-11,13-17,27,29,34-36,41-42,44H,12,18-19H2,1-3H3,(H,43,45)/t27-,29+,34+,35-,36+/m0/s1
InChIKeySCLAJQUFXXTIHN-AHPJTFCBSA-N
XLogP5.22
TPSA166.67 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.75
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 10290329) is methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1.
What is the InChIKey of methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is SCLAJQUFXXTIHN-AHPJTFCBSA-N. The full InChI is InChI=1S/C40H37N3O10/c1-48-32-13-21(14-33(49-2)37(32)44)34-25-15-30-31(53-19-52-30)16-26(25)36(27-18-51-40(47)35(27)34)42-23-10-8-20(9-11-23)38(45)43-29(39(46)50-3)12-22-17-41-28-7-5-4-6-24(22)28/h4-11,13-17,27,29,34-36,41-42,44H,12,18-19H2,1-3H3,(H,43,45)/t27-,29+,34+,35-,36+/m0/s1.
What are the key properties of methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 719.75 g/mol, XLogP of 5.22, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10290329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).