3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

C35H37N5O3 — CID 155064672

IUPAC3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIInChI=1S/C35H37N5O3/c1-8-22-18(3)26-14-27-21(6)25(11-13-35(42)43)33(39-27)17-32-24(10-12-34(41)36-7)20(5)29(40-32)16-31-23(9-2)19(4)28(38-31)15-30(22)37-26/h8-9,14-17,37-38H,1-2,10-13H2,3-7H3,(H,36,41)(H,42,43)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-
InChIKeyAGWPKYRYUACTLS-RYKNAGBNSA-N
MW575.71 g/mol
LogP7.47
Rot. Bonds8

About 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 155064672) has the molecular formula C35H37N5O3 and a molecular weight of 575.71 g/mol. Its IUPAC name is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
PubChem CID155064672
Molecular FormulaC35H37N5O3
Molecular Weight575.71 g/mol
Exact Mass575.29
IUPAC Name3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIInChI=1S/C35H37N5O3/c1-8-22-18(3)26-14-27-21(6)25(11-13-35(42)43)33(39-27)17-32-24(10-12-34(41)36-7)20(5)29(40-32)16-31-23(9-2)19(4)28(38-31)15-30(22)37-26/h8-9,14-17,37-38H,1-2,10-13H2,3-7H3,(H,36,41)(H,42,43)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-
InChIKeyAGWPKYRYUACTLS-RYKNAGBNSA-N
XLogP7.47
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 143862753
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 174141427
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide
CID 165111147
3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 163385134
3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 177441414
3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 154679097
3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 58969735
[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride
CID 175688008
disilver;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 87265351
(2S)-2-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoic acid
CID 165081238
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 155064672) is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC)C(CCC(=O)O)=C4C)c(C)c3C=C.
What is the InChIKey of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is AGWPKYRYUACTLS-RYKNAGBNSA-N. The full InChI is InChI=1S/C35H37N5O3/c1-8-22-18(3)26-14-27-21(6)25(11-13-35(42)43)33(39-27)17-32-24(10-12-34(41)36-7)20(5)29(40-32)16-31-23(9-2)19(4)28(38-31)15-30(22)37-26/h8-9,14-17,37-38H,1-2,10-13H2,3-7H3,(H,36,41)(H,42,43)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-.
What are the key properties of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 575.71 g/mol, XLogP of 7.47, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 155064672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).