3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C44H53IN6O4 — CID 177441414

About 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 177441414) has the molecular formula C44H53IN6O4 and a molecular weight of 856.85 g/mol. Its IUPAC name is 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 177441414
• Molecular Formula: C44H53IN6O4
• Molecular Weight: 856.85 g/mol
• Exact Mass: 856.32
• IUPAC Name: 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-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)NCCCCCCCCNC(=O)CI)=C4C)c(C)c3C=C
• InChI: InChI=1S/C44H53IN6O4/c1-7-30-26(3)34-21-35-28(5)32(15-17-42(52)46-19-13-11-9-10-12-14-20-47-43(53)25-45)40(50-35)24-41-33(16-18-44(54)55)29(6)37(51-41)23-39-31(8-2)27(4)36(49-39)22-38(30)48-34/h7-8,21-24,48-49H,1-2,9-20,25H2,3-6H3,(H,46,52)(H,47,53)(H,54,55)/b34-21-,35-21-,36-22-,37-23-,38-22-,39-23-,40-24-,41-24-
• InChIKey: NZIVBGADNMLYAW-WWBAUIQFSA-N
• XLogP: 9.73
• TPSA: 152.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.85
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 177441414) is 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-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)NCCCCCCCCNC(=O)CI)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is NZIVBGADNMLYAW-WWBAUIQFSA-N. The full InChI is InChI=1S/C44H53IN6O4/c1-7-30-26(3)34-21-35-28(5)32(15-17-42(52)46-19-13-11-9-10-12-14-20-47-43(53)25-45)40(50-35)24-41-33(16-18-44(54)55)29(6)37(51-41)23-39-31(8-2)27(4)36(49-39)22-38(30)48-34/h7-8,21-24,48-49H,1-2,9-20,25H2,3-6H3,(H,46,52)(H,47,53)(H,54,55)/b34-21-,35-21-,36-22-,37-23-,38-22-,39-23-,40-24-,41-24-.

What are the key properties of 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 856.85 g/mol, XLogP of 9.73, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 177441414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).