3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid

C34H40N4O4 — CID 5327183

IUPAC3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)C2/C=c3\[nH]/c(c(CCC(=O)O)c3C)=C\C3=C(CCC(=O)O)C(C)C(/C=c4\[nH]c(c(C)\c4=C/C)/C=C/1N2)N3
InChIInChI=1S/C34H40N4O4/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/h7-8,13-16,20,25,28,35-38H,1,9-12H2,2-6H3,(H,39,40)(H,41,42)/b22-8+,26-13-,29-14-,30-15-,31-16-
InChIKeyQIHSCFVOYYLIHX-WWPMANJKSA-N
MW568.72 g/mol
LogP2.37
Rot. Bonds7

About 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid

3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid (PubChem CID 5327183) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid
PubChem CID5327183
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Name3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)C2/C=c3\[nH]/c(c(CCC(=O)O)c3C)=C\C3=C(CCC(=O)O)C(C)C(/C=c4\[nH]c(c(C)\c4=C/C)/C=C/1N2)N3
InChIInChI=1S/C34H40N4O4/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/h7-8,13-16,20,25,28,35-38H,1,9-12H2,2-6H3,(H,39,40)(H,41,42)/b22-8+,26-13-,29-14-,30-15-,31-16-
InChIKeyQIHSCFVOYYLIHX-WWPMANJKSA-N
XLogP2.37
TPSA130.24 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(7Z,11Z,17Z)-14-(2-carboxyethyl)-4,19-bis(ethenyl)-5,9,15,20-tetramethyl-2-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3,5,7,9,11,13,15,17,19-nonaen-10-yl]propanoic acid
CID 50909906
3-[(6S,9Z,15Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,6,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 5326437
3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid
CID 5288547
3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid
CID 86280437
3-[(1Z,3'R,4Z,7S,10Z,14Z)-18-(2-carboxyethyl)-12-ethyl-3,3',8,13,17-pentamethylspiro[21,22,23,24-tetrahydro-6H-porphyrin-7,2'-oxirane]-2-yl]propanoic acid
CID 138105819
3-[(1Z,3'S,4Z,7S,10Z,14Z)-18-(2-carboxyethyl)-12-ethyl-3,3',8,13,17-pentamethylspiro[21,22,23,24-tetrahydro-6H-porphyrin-7,2'-thiirane]-2-yl]propanoic acid
CID 164890242
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
3-[(1Z,4Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12-trimethyl-17-methylidene-22,23-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54698040
3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
CID 71433509
3-[(1R,4E,8E,9R,13Z,14R,15Z,19E)-18-(2-carboxyethyl)-9-hydroxy-3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethylidene)-10,14,21,22,23,24-hexahydro-1H-porphyrin-2-yl]propanoic acid
CID 138105881
3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
CID 156593638

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid (CID 5327183) is 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid is C=CC1=C(C)C2/C=c3\[nH]/c(c(CCC(=O)O)c3C)=C\C3=C(CCC(=O)O)C(C)C(/C=c4\[nH]c(c(C)\c4=C/C)/C=C/1N2)N3.
What is the InChIKey of 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid?
The InChIKey is QIHSCFVOYYLIHX-WWPMANJKSA-N. The full InChI is InChI=1S/C34H40N4O4/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/h7-8,13-16,20,25,28,35-38H,1,9-12H2,2-6H3,(H,39,40)(H,41,42)/b22-8+,26-13-,29-14-,30-15-,31-16-.
What are the key properties of 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid?
3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid has a molecular weight of 568.72 g/mol, XLogP of 2.37, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z,7E,10Z,15Z,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethylidene-3,8,13,17-tetramethyl-4,14,21,22,23,24-hexahydro-3H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 5327183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).