[2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate

C73H88N6O15 — CID 157464354

About [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate

[2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate (PubChem CID 157464354) has the molecular formula C73H88N6O15 and a molecular weight of 1289.53 g/mol. Its IUPAC name is [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate
• PubChem CID: 157464354
• Molecular Formula: C73H88N6O15
• Molecular Weight: 1289.53 g/mol
• Exact Mass: 1288.63
• IUPAC Name: [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(C)c(OC)c2)cc1OC)C(CCC(=O)OC)C3C
• InChI: InChI=1S/C73H88N6O15/c1-12-53-45(4)57-41-59-47(6)55(26-28-67(83)89-10)71(78-59)56(40-69(85)90-11)72-70(48(7)60(79-72)43-62-54(13-2)46(5)58(77-62)42-61(53)76-57)73(86)75-30-16-32-92-34-36-93-35-33-91-31-15-29-74-66(82)17-14-18-68(84)94-63-27-23-50(38-65(63)88-9)22-25-52(81)39-51(80)24-21-49-20-19-44(3)64(37-49)87-8/h12,19-25,27,37-38,41-43,47,55,76-77H,1,13-18,26,28-36,39-40H2,2-11H3,(H,74,82)(H,75,86)/b24-21+,25-22+,57-41-,58-42-,59-41-,60-43-,61-42-,62-43-,71-56-,72-56-
• InChIKey: JVHRKVWQRBGMOJ-HGQKBDRSSA-N
• XLogP: 11.04
• TPSA: 274.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.53
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate?

The IUPAC name of [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate (CID 157464354) is [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate.

What is the SMILES notation for [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate?

The canonical SMILES for [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(C)c(OC)c2)cc1OC)C(CCC(=O)OC)C3C.

What is the InChIKey of [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate?

The InChIKey is JVHRKVWQRBGMOJ-HGQKBDRSSA-N. The full InChI is InChI=1S/C73H88N6O15/c1-12-53-45(4)57-41-59-47(6)55(26-28-67(83)89-10)71(78-59)56(40-69(85)90-11)72-70(48(7)60(79-72)43-62-54(13-2)46(5)58(77-62)42-61(53)76-57)73(86)75-30-16-32-92-34-36-93-35-33-91-31-15-29-74-66(82)17-14-18-68(84)94-63-27-23-50(38-65(63)88-9)22-25-52(81)39-51(80)24-21-49-20-19-44(3)64(37-49)87-8/h12,19-25,27,37-38,41-43,47,55,76-77H,1,13-18,26,28-36,39-40H2,2-11H3,(H,74,82)(H,75,86)/b24-21+,25-22+,57-41-,58-42-,59-41-,60-43-,61-42-,62-43-,71-56-,72-56-.

What are the key properties of [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate?

[2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate has a molecular weight of 1289.53 g/mol, XLogP of 11.04, 35 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-methylphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] 5-[3-[2-[2-[3-[[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate is sourced from PubChem (CID 157464354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).