ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

C38H47N5O3 — CID 171648588

IUPACethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)N(C)CCCC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OCC)CC3C
InChIInChI=1S/C38H47N5O3/c1-10-14-15-43(9)35(44)17-27-32-16-21(5)28(39-32)18-29-22(6)25(11-2)33(40-29)19-30-23(7)26(12-3)34(41-30)20-31-24(8)36(37(27)42-31)38(45)46-13-4/h11,18-21,40-41H,2,10,12-17H2,1,3-9H3/b28-18-,29-18-,30-19-,31-20-,32-27-,33-19-,34-20-,37-27-
InChIKeyXVUQWCXSAUOMRK-PECZOZMISA-N
MW621.83 g/mol
LogP7.78
Rot. Bonds9

About ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 171648588) has the molecular formula C38H47N5O3 and a molecular weight of 621.83 g/mol. Its IUPAC name is ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Nameethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
PubChem CID171648588
Molecular FormulaC38H47N5O3
Molecular Weight621.83 g/mol
Exact Mass621.37
IUPAC Nameethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)N(C)CCCC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OCC)CC3C
InChIInChI=1S/C38H47N5O3/c1-10-14-15-43(9)35(44)17-27-32-16-21(5)28(39-32)18-29-22(6)25(11-2)33(40-29)19-30-23(7)26(12-3)34(41-30)20-31-24(8)36(37(27)42-31)38(45)46-13-4/h11,18-21,40-41H,2,10,12-17H2,1,3-9H3/b28-18-,29-18-,30-19-,31-20-,32-27-,33-19-,34-20-,37-27-
InChIKeyXVUQWCXSAUOMRK-PECZOZMISA-N
XLogP7.78
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid
CID 171648546
2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid
CID 171648571
methyl (17S,18S)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648589
(18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 171648581
2-(dimethylamino)ethyl (17S,18S)-20-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-18-[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 102397315
methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate
CID 154658401
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(2-hydroxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 59037510
(17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 138756707
2-[3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-18,20-bis[2-(trimethylazaniumyl)ethoxycarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium
CID 102470289
methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 177118130
copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 52919925
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 168897478

Frequently Asked Questions

What is the IUPAC name of ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The IUPAC name of ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (CID 171648588) is ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.
What is the SMILES notation for ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The canonical SMILES for ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is C=Cc1c(C)c2cc3nc(c(CC(=O)N(C)CCCC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OCC)CC3C.
What is the InChIKey of ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The InChIKey is XVUQWCXSAUOMRK-PECZOZMISA-N. The full InChI is InChI=1S/C38H47N5O3/c1-10-14-15-43(9)35(44)17-27-32-16-21(5)28(39-32)18-29-22(6)25(11-2)33(40-29)19-30-23(7)26(12-3)34(41-30)20-31-24(8)36(37(27)42-31)38(45)46-13-4/h11,18-21,40-41H,2,10,12-17H2,1,3-9H3/b28-18-,29-18-,30-19-,31-20-,32-27-,33-19-,34-20-,37-27-.
What are the key properties of ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 621.83 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 171648588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).