[(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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate

C49H50ClN3O13 — CID 46880558

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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=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/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1
InChIKeyVWODTBOQFNUCFF-XNSMRCHSSA-N
MW924.40 g/mol
LogP6.61
Rot. Bonds17

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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate (PubChem CID 46880558) has the molecular formula C49H50ClN3O13 and a molecular weight of 924.40 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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate
PubChem CID46880558
Molecular FormulaC49H50ClN3O13
Molecular Weight924.40 g/mol
Exact Mass923.30
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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=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/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1
InChIKeyVWODTBOQFNUCFF-XNSMRCHSSA-N
XLogP6.61
TPSA188.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.40
LogP ≤ 56.61
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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate (CID 46880558) 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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate is COc1ccc2c(c1)c(CC(=O)NCCCCNC(=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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate?
The InChIKey is VWODTBOQFNUCFF-XNSMRCHSSA-N. The full InChI is InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate has a molecular weight of 924.40 g/mol, XLogP of 6.61, 17 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-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate is sourced from PubChem (CID 46880558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).