3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid

C37H40N4O10 — CID 21252264

IUPAC3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)C2=N/C1=C\c1[nH]c(c(C)c1CCC(=O)O)CC1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C\2)C(CCC(=O)O)=C1C
InChIInChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16-
InChIKeyQDDLLFZOMVJQEQ-XJTMSCLRSA-N
MW700.74 g/mol
LogP3.11
Rot. Bonds14

About 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid

3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 21252264) has the molecular formula C37H40N4O10 and a molecular weight of 700.74 g/mol. Its IUPAC name is 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID21252264
Molecular FormulaC37H40N4O10
Molecular Weight700.74 g/mol
Exact Mass700.27
IUPAC Name3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)C2=N/C1=C\c1[nH]c(c(C)c1CCC(=O)O)CC1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C\2)C(CCC(=O)O)=C1C
InChIInChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16-
InChIKeyQDDLLFZOMVJQEQ-XJTMSCLRSA-N
XLogP3.11
TPSA242.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 53.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 21252264) is 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)C2=N/C1=C\c1[nH]c(c(C)c1CCC(=O)O)CC1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C\2)C(CCC(=O)O)=C1C.
What is the InChIKey of 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is QDDLLFZOMVJQEQ-XJTMSCLRSA-N. The full InChI is InChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16-.
What are the key properties of 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid?
3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 700.74 g/mol, XLogP of 3.11, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 21252264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).