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

C31H54N4O4 — CID 20663942

IUPAC3-[18-(2-carboxyethyl)-3,7,12,13,17-pentamethyl-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
SMILESCC1CC2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C)C3C
InChIInChI=1S/C31H54N4O4/c1-15-10-20-11-24-16(2)17(3)25(33-24)13-27-19(5)22(7-9-31(38)39)29(35-27)14-28-21(6-8-30(36)37)18(4)26(34-28)12-23(15)32-20/h15-29,32-35H,6-14H2,1-5H3,(H,36,37)(H,38,39)
InChIKeyRPYRDICIQUJSGE-UHFFFAOYSA-N
MW546.80 g/mol
LogP3.45
Rot. Bonds6

About 3-[18-(2-carboxyethyl)-3,7,12,13,17-pentamethyl-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)-3,7,12,13,17-pentamethyl-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 20663942) has the molecular formula C31H54N4O4 and a molecular weight of 546.80 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,7,12,13,17-pentamethyl-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)-3,7,12,13,17-pentamethyl-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 CID20663942
Molecular FormulaC31H54N4O4
Molecular Weight546.80 g/mol
Exact Mass546.41
IUPAC Name3-[18-(2-carboxyethyl)-3,7,12,13,17-pentamethyl-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
SMILESCC1CC2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C)C3C
InChIInChI=1S/C31H54N4O4/c1-15-10-20-11-24-16(2)17(3)25(33-24)13-27-19(5)22(7-9-31(38)39)29(35-27)14-28-21(6-8-30(36)37)18(4)26(34-28)12-23(15)32-20/h15-29,32-35H,6-14H2,1-5H3,(H,36,37)(H,38,39)
InChIKeyRPYRDICIQUJSGE-UHFFFAOYSA-N
XLogP3.45
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 53.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[18-(2-carboxyethyl)-3,7,12,13,17-pentamethyl-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)-3,7,12,13,17-pentamethyl-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)-3,7,12,13,17-pentamethyl-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 20663942) is 3-[18-(2-carboxyethyl)-3,7,12,13,17-pentamethyl-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)-3,7,12,13,17-pentamethyl-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)-3,7,12,13,17-pentamethyl-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 CC1CC2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C)C3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-3,7,12,13,17-pentamethyl-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 RPYRDICIQUJSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O4/c1-15-10-20-11-24-16(2)17(3)25(33-24)13-27-19(5)22(7-9-31(38)39)29(35-27)14-28-21(6-8-30(36)37)18(4)26(34-28)12-23(15)32-20/h15-29,32-35H,6-14H2,1-5H3,(H,36,37)(H,38,39).
What are the key properties of 3-[18-(2-carboxyethyl)-3,7,12,13,17-pentamethyl-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)-3,7,12,13,17-pentamethyl-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 546.80 g/mol, XLogP of 3.45, 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)-3,7,12,13,17-pentamethyl-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 20663942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).