3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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

C32H56N4O4 — CID 20677597

IUPAC3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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
SMILESCC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C)C3C
InChIInChI=1S/C32H56N4O4/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25/h15-30,33-36H,7-14H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyPUPIWOJPCLXIQQ-UHFFFAOYSA-N
MW560.82 g/mol
LogP3.70
Rot. Bonds6

About 3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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)-3,7,8,12,13,17-hexamethyl-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 20677597) has the molecular formula C32H56N4O4 and a molecular weight of 560.82 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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)-3,7,8,12,13,17-hexamethyl-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 CID20677597
Molecular FormulaC32H56N4O4
Molecular Weight560.82 g/mol
Exact Mass560.43
IUPAC Name3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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
SMILESCC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C)C3C
InChIInChI=1S/C32H56N4O4/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25/h15-30,33-36H,7-14H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyPUPIWOJPCLXIQQ-UHFFFAOYSA-N
XLogP3.70
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 53.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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)-3,7,8,12,13,17-hexamethyl-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)-3,7,8,12,13,17-hexamethyl-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 20677597) is 3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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)-3,7,8,12,13,17-hexamethyl-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)-3,7,8,12,13,17-hexamethyl-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 CC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C)C3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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 PUPIWOJPCLXIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N4O4/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25/h15-30,33-36H,7-14H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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)-3,7,8,12,13,17-hexamethyl-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 560.82 g/mol, XLogP of 3.70, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-3,7,8,12,13,17-hexamethyl-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 20677597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).