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

C34H54N4O4-2 — CID 127054055

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid
SMILESC=CC1C2CC3NC(CC4[N-]C(CC5NC(CC([N-]2)C1C)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C=C)C3C
InChIInChI=1S/C34H54N4O4/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/h7-8,17-32,36-37H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/q-2
InChIKeyUBPCPGWNZVTCTJ-UHFFFAOYSA-N
MW582.83 g/mol
LogP5.60
Rot. Bonds8

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

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid (PubChem CID 127054055) has the molecular formula C34H54N4O4-2 and a molecular weight of 582.83 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid
PubChem CID127054055
Molecular FormulaC34H54N4O4-2
Molecular Weight582.83 g/mol
Exact Mass582.42
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid
SMILESC=CC1C2CC3NC(CC4[N-]C(CC5NC(CC([N-]2)C1C)C(C)C5CCC(=O)O)C(CCC(=O)O)C4C)C(C=C)C3C
InChIInChI=1S/C34H54N4O4/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/h7-8,17-32,36-37H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/q-2
InChIKeyUBPCPGWNZVTCTJ-UHFFFAOYSA-N
XLogP5.60
TPSA126.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid with MolForge

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Related Compounds

3-[18-(2-Carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23-docosahydroporphyrin-21,24-diid-2-yl]propanoic acid
CID 124037349
3-[18-(2-Carboxyethyl)-8,13-diethyl-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 45051769
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
3-[7,18-Bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 165367795
magnesium 3-[(21S,22S)-16-ethenyl-11,26-diethyl-12,17,21-trimethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoic acid
CID 172013064
magnesium 3-[(21S,22S)-16-ethenyl-26-ethyl-12,17,21-trimethyl-4-oxo-11-propyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoic acid
CID 172013066
magnesium 3-[(21S,22S)-16-ethenyl-26-ethyl-12,17,21-trimethyl-11-(2-methylpropyl)-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoic acid
CID 172013068
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
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
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
3-[2-[[3-(2-Carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid
CID 59956694
3-(16-Ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoic acid
CID 91144865

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid (CID 127054055) is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid is C=CC1C2CC3NC(CC4[N-]C(CC5NC(CC([N-]2)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-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid?
The InChIKey is UBPCPGWNZVTCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N4O4/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/h7-8,17-32,36-37H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/q-2.
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid has a molecular weight of 582.83 g/mol, XLogP of 5.60, 8 rotatable bonds, 4 hydrogen bond donors, and 4 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-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid is sourced from PubChem (CID 127054055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).