3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate

C34H38N4O4-2 — CID 20849104

IUPAC3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])Cc1[nH]c(c(C)c1C=C)C2
InChIInChI=1S/C34H40N4O4/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/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2
InChIKeyUHSGPDMIQQYNAX-UHFFFAOYSA-L
MW566.70 g/mol
LogP3.56
Rot. Bonds8

About 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate

3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate (PubChem CID 20849104) has the molecular formula C34H38N4O4-2 and a molecular weight of 566.70 g/mol. Its IUPAC name is 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Name3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
PubChem CID20849104
Molecular FormulaC34H38N4O4-2
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])Cc1[nH]c(c(C)c1C=C)C2
InChIInChI=1S/C34H40N4O4/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/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2
InChIKeyUHSGPDMIQQYNAX-UHFFFAOYSA-L
XLogP3.56
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate with MolForge

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Related Compounds

Bilirubin
CID 5280352
Hemin
CID 26945
Coproporphyrinogen III
CID 321
Protoporphyrin disodium
CID 71484
protoporphyrin IX
CID 4971
Coproporphyrinogen I
CID 440776
Hematoporphyrin
CID 11103
Uroporphyrinogen III
CID 1179
Npc319824
CID 440784
Ferriprotoporphyrin chloride
CID 15953900
3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(3+);hydrochloride
CID 53627695
(4E,15Z)-Bilirubin IXalpha
CID 21252250

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The IUPAC name of 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate (CID 20849104) is 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The canonical SMILES for 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate is C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])Cc1[nH]c(c(C)c1C=C)C2.
What is the InChIKey of 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The InChIKey is UHSGPDMIQQYNAX-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H40N4O4/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/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2.
What are the key properties of 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate has a molecular weight of 566.70 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 20849104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).