methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate

C43H47N3O8 — CID 71285443

About methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate

methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate (PubChem CID 71285443) has the molecular formula C43H47N3O8 and a molecular weight of 733.86 g/mol. Its IUPAC name is methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate
• PubChem CID: 71285443
• Molecular Formula: C43H47N3O8
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.34
• IUPAC Name: methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate
• SMILES: CCN(Cc1cc2cc3c(cc2n1C)C=CCc1c(OCc2ccccc2)c(C(=O)OC)c(=O)n(Cc2ccc(OC)cc2OC)c1-3)C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H47N3O8/c1-9-45(42(49)54-43(2,3)4)25-31-20-30-21-34-28(22-35(30)44(31)5)16-13-17-33-38(34)46(24-29-18-19-32(50-6)23-36(29)51-7)40(47)37(41(48)52-8)39(33)53-26-27-14-11-10-12-15-27/h10-16,18-23H,9,17,24-26H2,1-8H3
• InChIKey: CBXMPUQANIOEAB-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 110.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate?

The IUPAC name of methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate (CID 71285443) is methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate.

What is the SMILES notation for methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate?

The canonical SMILES for methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate is CCN(Cc1cc2cc3c(cc2n1C)C=CCc1c(OCc2ccccc2)c(C(=O)OC)c(=O)n(Cc2ccc(OC)cc2OC)c1-3)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate?

The InChIKey is CBXMPUQANIOEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N3O8/c1-9-45(42(49)54-43(2,3)4)25-31-20-30-21-34-28(22-35(30)44(31)5)16-13-17-33-38(34)46(24-29-18-19-32(50-6)23-36(29)51-7)40(47)37(41(48)52-8)39(33)53-26-27-14-11-10-12-15-27/h10-16,18-23H,9,17,24-26H2,1-8H3.

What are the key properties of methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate?

methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate has a molecular weight of 733.86 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate is sourced from PubChem (CID 71285443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).