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

C34H42N4O5S2 — CID 138105881

IUPAC3-[(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
SMILESCC1=C(CCC(=O)O)[C@H]2/C=c3\[nH]/c(c(C)c3CCC(=O)O)=C\[C@H]3NC(=C(C)/C3=C(\C)S)C[C@]3(O)NC(=C(C)/C3=C(/C)S)/C=C/1N2
InChIInChI=1S/C34H42N4O5S2/c1-15-21(7-9-30(39)40)26-13-27-22(8-10-31(41)42)16(2)24(36-27)12-28-32(19(5)44)17(3)29(37-28)14-34(43)33(20(6)45)18(4)25(38-34)11-23(15)35-26/h11-13,26,28,35-38,43-45H,7-10,14H2,1-6H3,(H,39,40)(H,41,42)/b23-11-,24-12-,27-13-,32-19-,33-20+/t26-,28-,34-/m1/s1
InChIKeyVIAOQDJTXLPNMZ-RTRFYONISA-N
MW650.87 g/mol
LogP3.56
Rot. Bonds6

About 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

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 (PubChem CID 138105881) has the molecular formula C34H42N4O5S2 and a molecular weight of 650.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID138105881
Molecular FormulaC34H42N4O5S2
Molecular Weight650.87 g/mol
Exact Mass650.26
IUPAC Name3-[(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
SMILESCC1=C(CCC(=O)O)[C@H]2/C=c3\[nH]/c(c(C)c3CCC(=O)O)=C\[C@H]3NC(=C(C)/C3=C(\C)S)C[C@]3(O)NC(=C(C)/C3=C(/C)S)/C=C/1N2
InChIInChI=1S/C34H42N4O5S2/c1-15-21(7-9-30(39)40)26-13-27-22(8-10-31(41)42)16(2)24(36-27)12-28-32(19(5)44)17(3)29(37-28)14-34(43)33(20(6)45)18(4)25(38-34)11-23(15)35-26/h11-13,26,28,35-38,43-45H,7-10,14H2,1-6H3,(H,39,40)(H,41,42)/b23-11-,24-12-,27-13-,32-19-,33-20+/t26-,28-,34-/m1/s1
InChIKeyVIAOQDJTXLPNMZ-RTRFYONISA-N
XLogP3.56
TPSA146.71 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 53.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(CCC(=O)O)[C@H]2/C=c3\[nH]/c(c(C)c3CCC(=O)O)=C\[C@H]3NC(=C(C)/C3=C(\C)S)C[C@]3(O)NC(=C(C)/C3=C(/C)S)/C=C/1N2.
What is the InChIKey of 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?
The InChIKey is VIAOQDJTXLPNMZ-RTRFYONISA-N. The full InChI is InChI=1S/C34H42N4O5S2/c1-15-21(7-9-30(39)40)26-13-27-22(8-10-31(41)42)16(2)24(36-27)12-28-32(19(5)44)17(3)29(37-28)14-34(43)33(20(6)45)18(4)25(38-34)11-23(15)35-26/h11-13,26,28,35-38,43-45H,7-10,14H2,1-6H3,(H,39,40)(H,41,42)/b23-11-,24-12-,27-13-,32-19-,33-20+/t26-,28-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 650.87 g/mol, XLogP of 3.56, 6 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138105881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).