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

C34H52N4O4 — CID 1039

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1C2=NC(=C1C)CC1NC(CC3NC(CC4NC(C2)C(C)C4CCC(=O)O)C(CCC(=O)O)C3C)C(C)C1C=C
InChIInChI=1S/C34H52N4O4/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/h7-8,17,19-26,28-29,31-32,35,37-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)
InChIKeyPDLRSACZRWHPNY-UHFFFAOYSA-N
MW580.81 g/mol
LogP4.78
Rot. Bonds8

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

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid (PubChem CID 1039) has the molecular formula C34H52N4O4 and a molecular weight of 580.81 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid
PubChem CID1039
Molecular FormulaC34H52N4O4
Molecular Weight580.81 g/mol
Exact Mass580.40
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1C2=NC(=C1C)CC1NC(CC3NC(CC4NC(C2)C(C)C4CCC(=O)O)C(CCC(=O)O)C3C)C(C)C1C=C
InChIInChI=1S/C34H52N4O4/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/h7-8,17,19-26,28-29,31-32,35,37-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)
InChIKeyPDLRSACZRWHPNY-UHFFFAOYSA-N
XLogP4.78
TPSA123.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.81
LogP ≤ 54.78
H-Bond Donors ≤ 55
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-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-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-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid (CID 1039) is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid is C=CC1C2=NC(=C1C)CC1NC(CC3NC(CC4NC(C2)C(C)C4CCC(=O)O)C(CCC(=O)O)C3C)C(C)C1C=C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid?
The InChIKey is PDLRSACZRWHPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O4/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/h7-8,17,19-26,28-29,31-32,35,37-38H,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-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid has a molecular weight of 580.81 g/mol, XLogP of 4.78, 8 rotatable bonds, 5 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-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 1039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).