3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid

C40H38N4O16 — CID 137350095

IUPAC3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
SMILESO=C(O)CCC1=C(CC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)=C3CC(=O)O
InChIInChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,43H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
InChIKeyDDQSPZVDDLJUEK-UJJXFSCMSA-N
MW830.76 g/mol
LogP4.10
Rot. Bonds20

About 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid

3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 137350095) has the molecular formula C40H38N4O16 and a molecular weight of 830.76 g/mol. Its IUPAC name is 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
PubChem CID137350095
Molecular FormulaC40H38N4O16
Molecular Weight830.76 g/mol
Exact Mass830.23
IUPAC Name3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
SMILESO=C(O)CCC1=C(CC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)=C3CC(=O)O
InChIInChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,43H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
InChIKeyDDQSPZVDDLJUEK-UJJXFSCMSA-N
XLogP4.10
TPSA355.76 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.76
LogP ≤ 54.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

platinum(2+);3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 10373820
3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 14747314
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate
CID 155802556
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[13,18-bis(2-carboxyethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoic acid
CID 20849163
[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium
CID 10462617
methyl 3-[3,8,13,17-tetrakis(2-(18O)methoxy-2-(18O)oxo(213C)ethyl)-7,12,18-tris(3-(18O)methoxy-3-(18O)oxo(313C)propyl)-21,24-dihydroporphyrin-2-yl](113C)propan(18O2)oate
CID 10011190
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate
CID 177458242
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413

Frequently Asked Questions

What is the IUPAC name of 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid (CID 137350095) is 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid is O=C(O)CCC1=C(CC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)=C3CC(=O)O.
What is the InChIKey of 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is DDQSPZVDDLJUEK-UJJXFSCMSA-N. The full InChI is InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,43H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-.
What are the key properties of 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?
3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 830.76 g/mol, XLogP of 4.10, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 137350095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).