3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C42H56N6O4S2 — CID 10078923

IUPAC3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)SCCN(C)C)c(C)c4C(C)SCCN(C)C)C(C)=C3CCC(=O)O
InChIInChI=1S/C42H56N6O4S2/c1-23-29(11-13-39(49)50)35-22-36-30(12-14-40(51)52)24(2)32(44-36)20-37-42(28(6)54-18-16-48(9)10)26(4)34(46-37)21-38-41(27(5)53-17-15-47(7)8)25(3)33(45-38)19-31(23)43-35/h19-22,27-28,45-46H,11-18H2,1-10H3,(H,49,50)(H,51,52)/b31-19-,32-20-,33-19-,34-21-,35-22-,36-22-,37-20-,38-21-
InChIKeyBIVJEHIEQYRWNF-HXJOAWKQSA-N
MW773.08 g/mol
LogP9.23
Rot. Bonds16

About 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 10078923) has the molecular formula C42H56N6O4S2 and a molecular weight of 773.08 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
PubChem CID10078923
Molecular FormulaC42H56N6O4S2
Molecular Weight773.08 g/mol
Exact Mass772.38
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)SCCN(C)C)c(C)c4C(C)SCCN(C)C)C(C)=C3CCC(=O)O
InChIInChI=1S/C42H56N6O4S2/c1-23-29(11-13-39(49)50)35-22-36-30(12-14-40(51)52)24(2)32(44-36)20-37-42(28(6)54-18-16-48(9)10)26(4)34(46-37)21-38-41(27(5)53-17-15-47(7)8)25(3)33(45-38)19-31(23)43-35/h19-22,27-28,45-46H,11-18H2,1-10H3,(H,49,50)(H,51,52)/b31-19-,32-20-,33-19-,34-21-,35-22-,36-22-,37-20-,38-21-
InChIKeyBIVJEHIEQYRWNF-HXJOAWKQSA-N
XLogP9.23
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.08
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 7129833
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;chromium
CID 87265189
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium
CID 87265126
sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury
CID 173140938
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 10327199
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene)
CID 67887958
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 101498013
3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 11389186
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413
3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 157113373
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 10078923) is 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)SCCN(C)C)c(C)c4C(C)SCCN(C)C)C(C)=C3CCC(=O)O.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is BIVJEHIEQYRWNF-HXJOAWKQSA-N. The full InChI is InChI=1S/C42H56N6O4S2/c1-23-29(11-13-39(49)50)35-22-36-30(12-14-40(51)52)24(2)32(44-36)20-37-42(28(6)54-18-16-48(9)10)26(4)34(46-37)21-38-41(27(5)53-17-15-47(7)8)25(3)33(45-38)19-31(23)43-35/h19-22,27-28,45-46H,11-18H2,1-10H3,(H,49,50)(H,51,52)/b31-19-,32-20-,33-19-,34-21-,35-22-,36-22-,37-20-,38-21-.
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 773.08 g/mol, XLogP of 9.23, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8,13-bis[1-[2-(dimethylamino)ethylsulfanyl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 10078923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).