3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C34H35N5O7 — CID 102403302

About 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 102403302) has the molecular formula C34H35N5O7 and a molecular weight of 625.68 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 102403302
• Molecular Formula: C34H35N5O7
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-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)O)=C4C)c(C)c3C(O)C[N+](=O)[O-]
• InChI: InChI=1S/C34H35N5O7/c1-6-20-16(2)25-13-30-34(31(40)15-39(45)46)19(5)26(38-30)11-23-17(3)21(7-9-32(41)42)28(36-23)14-29-22(8-10-33(43)44)18(4)24(37-29)12-27(20)35-25/h6,11-14,31,35,38,40H,1,7-10,15H2,2-5H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-13-,26-11-,27-12-,28-14-,29-14-,30-13-
• InChIKey: UGYCREDJIHIQAZ-WNZVQXEASA-N
• XLogP: 6.48
• TPSA: 195.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 102403302) is 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-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)O)=C4C)c(C)c3C(O)C[N+](=O)[O-].

What is the InChIKey of 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is UGYCREDJIHIQAZ-WNZVQXEASA-N. The full InChI is InChI=1S/C34H35N5O7/c1-6-20-16(2)25-13-30-34(31(40)15-39(45)46)19(5)26(38-30)11-23-17(3)21(7-9-32(41)42)28(36-23)14-29-22(8-10-33(43)44)18(4)24(37-29)12-27(20)35-25/h6,11-14,31,35,38,40H,1,7-10,15H2,2-5H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-13-,26-11-,27-12-,28-14-,29-14-,30-13-.

What are the key properties of 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 625.68 g/mol, XLogP of 6.48, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 102403302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).