methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate

C64H46N14O4 — CID 58713583

About methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate

methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate (PubChem CID 58713583) has the molecular formula C64H46N14O4 and a molecular weight of 1075.17 g/mol. Its IUPAC name is methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate
• PubChem CID: 58713583
• Molecular Formula: C64H46N14O4
• Molecular Weight: 1075.17 g/mol
• Exact Mass: 1074.38
• IUPAC Name: methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate
• SMILES: COC(=O)CCc1c2nc(c(-c3nccn3C)c3ccc([nH]3)c(CCC(=O)OC)c3nc(c(-c4ccc5c6nc7nc(nc8[nH]c(nc9nc(nc([nH]6)c5c4)-c4ccccc4-9)c4ccccc84)-c4ccccc4-7)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C64H46N14O4/c1-78-31-30-65-64(78)55-50-26-22-46(68-50)41(18-28-52(79)81-2)44-20-24-48(66-44)54(49-25-21-45(67-49)42(19-29-53(80)82-3)47-23-27-51(55)69-47)33-16-17-40-43(32-33)63-76-61-39-15-9-8-14-38(39)59(74-61)72-57-35-11-5-4-10-34(35)56(70-57)71-58-36-12-6-7-13-37(36)60(73-58)75-62(40)77-63/h4-17,20-27,30-32,66,69H,18-19,28-29H2,1-3H3,(H2,70,71,72,73,74,75,76,77)/b44-41-,45-42-,46-41-,47-42-,54-48-,54-49-,55-50+,55-51+
• InChIKey: GPCLYGAVOKFJMH-FGDJZACDSA-N
• XLogP: 12.12
• TPSA: 236.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.17
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate?

The IUPAC name of methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate (CID 58713583) is methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate.

What is the SMILES notation for methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate?

The canonical SMILES for methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate is COC(=O)CCc1c2nc(c(-c3nccn3C)c3ccc([nH]3)c(CCC(=O)OC)c3nc(c(-c4ccc5c6nc7nc(nc8[nH]c(nc9nc(nc([nH]6)c5c4)-c4ccccc4-9)c4ccccc84)-c4ccccc4-7)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate?

The InChIKey is GPCLYGAVOKFJMH-FGDJZACDSA-N. The full InChI is InChI=1S/C64H46N14O4/c1-78-31-30-65-64(78)55-50-26-22-46(68-50)41(18-28-52(79)81-2)44-20-24-48(66-44)54(49-25-21-45(67-49)42(19-29-53(80)82-3)47-23-27-51(55)69-47)33-16-17-40-43(32-33)63-76-61-39-15-9-8-14-38(39)59(74-61)72-57-35-11-5-4-10-34(35)56(70-57)71-58-36-12-6-7-13-37(36)60(73-58)75-62(40)77-63/h4-17,20-27,30-32,66,69H,18-19,28-29H2,1-3H3,(H2,70,71,72,73,74,75,76,77)/b44-41-,45-42-,46-41-,47-42-,54-48-,54-49-,55-50+,55-51+.

What are the key properties of methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate?

methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate has a molecular weight of 1075.17 g/mol, XLogP of 12.12, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[15-(3-methoxy-3-oxopropyl)-10-(1-methylimidazol-2-yl)-20-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-21,23-dihydroporphyrin-5-yl]propanoate is sourced from PubChem (CID 58713583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).