3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

C50H53N7O4 — CID 100964386

About 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 100964386) has the molecular formula C50H53N7O4 and a molecular weight of 816.02 g/mol. Its IUPAC name is 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 100964386
• Molecular Formula: C50H53N7O4
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.42
• IUPAC Name: 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)NCCOCCCc1ccnc(-c2cc(C)ccn2)c1)=C4C)c(C)c3C=C
• InChI: InChI=1S/C50H53N7O4/c1-8-35-30(4)39-25-40-32(6)37(12-14-49(58)53-20-22-61-21-10-11-34-17-19-52-48(24-34)47-23-29(3)16-18-51-47)45(56-40)28-46-38(13-15-50(59)60)33(7)42(57-46)27-44-36(9-2)31(5)41(55-44)26-43(35)54-39/h8-9,16-19,23-28,54-55H,1-2,10-15,20-22H2,3-7H3,(H,53,58)(H,59,60)/b39-25-,40-25-,41-26-,42-27-,43-26-,44-27-,45-28-,46-28-
• InChIKey: WJZJUEDVCAPOEC-ACCYKMTPSA-N
• XLogP: 10.26
• TPSA: 158.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 100964386) is 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)NCCOCCCc1ccnc(-c2cc(C)ccn2)c1)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is WJZJUEDVCAPOEC-ACCYKMTPSA-N. The full InChI is InChI=1S/C50H53N7O4/c1-8-35-30(4)39-25-40-32(6)37(12-14-49(58)53-20-22-61-21-10-11-34-17-19-52-48(24-34)47-23-29(3)16-18-51-47)45(56-40)28-46-38(13-15-50(59)60)33(7)42(57-46)27-44-36(9-2)31(5)41(55-44)26-43(35)54-39/h8-9,16-19,23-28,54-55H,1-2,10-15,20-22H2,3-7H3,(H,53,58)(H,59,60)/b39-25-,40-25-,41-26-,42-27-,43-26-,44-27-,45-28-,46-28-.

What are the key properties of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 816.02 g/mol, XLogP of 10.26, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-[2-[3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propoxy]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 100964386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).