[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate

C50H52ClN3O13 — CID 46880621

IUPAC[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C50H52ClN3O13/c1-27-32(33-21-31(60-2)13-14-37(33)54(27)49(58)28-9-11-30(51)12-10-28)24-43(56)53-18-8-6-7-17-52-42(55)15-16-44(57)67-47-35-23-39-38(65-26-66-39)22-34(35)45(46-36(47)25-64-50(46)59)29-19-40(61-3)48(63-5)41(20-29)62-4/h9-14,19-23,36,45-47H,6-8,15-18,24-26H2,1-5H3,(H,52,55)(H,53,56)/t36-,45+,46-,47-/m1/s1
InChIKeyQFVXUGFOHBLZGX-FNAMUTLDSA-N
MW938.43 g/mol
LogP7.00
Rot. Bonds18

About [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate

[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate (PubChem CID 46880621) has the molecular formula C50H52ClN3O13 and a molecular weight of 938.43 g/mol. Its IUPAC name is [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate
PubChem CID46880621
Molecular FormulaC50H52ClN3O13
Molecular Weight938.43 g/mol
Exact Mass937.32
IUPAC Name[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C50H52ClN3O13/c1-27-32(33-21-31(60-2)13-14-37(33)54(27)49(58)28-9-11-30(51)12-10-28)24-43(56)53-18-8-6-7-17-52-42(55)15-16-44(57)67-47-35-23-39-38(65-26-66-39)22-34(35)45(46-36(47)25-64-50(46)59)29-19-40(61-3)48(63-5)41(20-29)62-4/h9-14,19-23,36,45-47H,6-8,15-18,24-26H2,1-5H3,(H,52,55)(H,53,56)/t36-,45+,46-,47-/m1/s1
InChIKeyQFVXUGFOHBLZGX-FNAMUTLDSA-N
XLogP7.00
TPSA188.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.43
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate?
The IUPAC name of [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate (CID 46880621) is [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate.
What is the SMILES notation for [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate?
The canonical SMILES for [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate is COc1ccc2c(c1)c(CC(=O)NCCCCCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate?
The InChIKey is QFVXUGFOHBLZGX-FNAMUTLDSA-N. The full InChI is InChI=1S/C50H52ClN3O13/c1-27-32(33-21-31(60-2)13-14-37(33)54(27)49(58)28-9-11-30(51)12-10-28)24-43(56)53-18-8-6-7-17-52-42(55)15-16-44(57)67-47-35-23-39-38(65-26-66-39)22-34(35)45(46-36(47)25-64-50(46)59)29-19-40(61-3)48(63-5)41(20-29)62-4/h9-14,19-23,36,45-47H,6-8,15-18,24-26H2,1-5H3,(H,52,55)(H,53,56)/t36-,45+,46-,47-/m1/s1.
What are the key properties of [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate?
[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate has a molecular weight of 938.43 g/mol, XLogP of 7.00, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-4-oxobutanoate is sourced from PubChem (CID 46880621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).