benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid

C46H52N4O12 — CID 67269851

About benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid

benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid (PubChem CID 67269851) has the molecular formula C46H52N4O12 and a molecular weight of 852.94 g/mol. Its IUPAC name is benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid
• PubChem CID: 67269851
• Molecular Formula: C46H52N4O12
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.36
• IUPAC Name: benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid
• SMILES: COc1cc(C2c3cc4c(cc3C(NC(=O)CNCCCN(CCCCN(Cc3ccccc3)C(=O)O)C(=O)OCc3ccccc3)C3COC(=O)C23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C46H52N4O12/c1-57-37-20-31(21-38(58-2)43(37)52)40-32-22-35-36(62-28-61-35)23-33(32)42(34-27-59-44(53)41(34)40)48-39(51)24-47-16-11-19-49(46(56)60-26-30-14-7-4-8-15-30)17-9-10-18-50(45(54)55)25-29-12-5-3-6-13-29/h3-8,12-15,20-23,34,40-42,47,52H,9-11,16-19,24-28H2,1-2H3,(H,48,51)(H,54,55)
• InChIKey: LGROTEAQWUGXRG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 194.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid?

The IUPAC name of benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid (CID 67269851) is benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid.

What is the SMILES notation for benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid?

The canonical SMILES for benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid is COc1cc(C2c3cc4c(cc3C(NC(=O)CNCCCN(CCCCN(Cc3ccccc3)C(=O)O)C(=O)OCc3ccccc3)C3COC(=O)C23)OCO4)cc(OC)c1O.

What is the InChIKey of benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid?

The InChIKey is LGROTEAQWUGXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N4O12/c1-57-37-20-31(21-38(58-2)43(37)52)40-32-22-35-36(62-28-61-35)23-33(32)42(34-27-59-44(53)41(34)40)48-39(51)24-47-16-11-19-49(46(56)60-26-30-14-7-4-8-15-30)17-9-10-18-50(45(54)55)25-29-12-5-3-6-13-29/h3-8,12-15,20-23,34,40-42,47,52H,9-11,16-19,24-28H2,1-2H3,(H,48,51)(H,54,55).

What are the key properties of benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid?

benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid has a molecular weight of 852.94 g/mol, XLogP of 5.81, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[4-[3-[[2-[[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]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid is sourced from PubChem (CID 67269851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).