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

C34H38N4O4 — CID 5326437

IUPAC3-[(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
SMILESC=CC1=C(C)[C@@H]2Cc3[nH]c(c(CCC(=O)O)c3C)/C=c3\[nH]/c(c(C)c3CCC(=O)O)=C\c3[nH]c(c(C)c3C=C)/C=C/1N2
InChIInChI=1S/C34H38N4O4/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/h7-8,14-16,25,35-38H,1-2,9-13H2,3-6H3,(H,39,40)(H,41,42)/b28-15-,29-14-,32-16-/t25-/m0/s1
InChIKeyPYGGFGBJDVFRNM-PLGRTUJHSA-N
MW566.70 g/mol
LogP4.30
Rot. Bonds8

About 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

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 (PubChem CID 5326437) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID5326437
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name3-[(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
SMILESC=CC1=C(C)[C@@H]2Cc3[nH]c(c(CCC(=O)O)c3C)/C=c3\[nH]/c(c(C)c3CCC(=O)O)=C\c3[nH]c(c(C)c3C=C)/C=C/1N2
InChIInChI=1S/C34H38N4O4/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/h7-8,14-16,25,35-38H,1-2,9-13H2,3-6H3,(H,39,40)(H,41,42)/b28-15-,29-14-,32-16-/t25-/m0/s1
InChIKeyPYGGFGBJDVFRNM-PLGRTUJHSA-N
XLogP4.30
TPSA134.00 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 54.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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CID 50909906
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
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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
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5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid
CID 123550492
3-[14-(2-carboxyethyl)-5,20-bis(ethenyl)-4,9,15,19-tetramethyl-2-oxa-22,23,24-triaza-21-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11,13,15,17,19-decaen-10-yl]propanoic acid
CID 102404366
ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
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3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
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3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
CID 90726982
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-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
CID 139592479
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C(C)[C@@H]2Cc3[nH]c(c(CCC(=O)O)c3C)/C=c3\[nH]/c(c(C)c3CCC(=O)O)=C\c3[nH]c(c(C)c3C=C)/C=C/1N2.
What is the InChIKey of 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?
The InChIKey is PYGGFGBJDVFRNM-PLGRTUJHSA-N. The full InChI is InChI=1S/C34H38N4O4/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/h7-8,14-16,25,35-38H,1-2,9-13H2,3-6H3,(H,39,40)(H,41,42)/b28-15-,29-14-,32-16-/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 566.70 g/mol, XLogP of 4.30, 8 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5326437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).