3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid

C34H56N4O4 — CID 45006078

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C=C)C3C
InChIInChI=1S/C34H56N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,17-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)
InChIKeyPZVSVOMITOBCLC-UHFFFAOYSA-N
MW584.85 g/mol
LogP4.03
Rot. Bonds8

About 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid (PubChem CID 45006078) has the molecular formula C34H56N4O4 and a molecular weight of 584.85 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid
PubChem CID45006078
Molecular FormulaC34H56N4O4
Molecular Weight584.85 g/mol
Exact Mass584.43
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C=C)C3C
InChIInChI=1S/C34H56N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,17-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)
InChIKeyPZVSVOMITOBCLC-UHFFFAOYSA-N
XLogP4.03
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 54.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid (CID 45006078) is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid is C=CC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C=C)C3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid?
The InChIKey is PZVSVOMITOBCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,17-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42).
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid has a molecular weight of 584.85 g/mol, XLogP of 4.03, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 45006078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).