(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

C38H45N5O6 — CID 171648581

IUPAC(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
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)N(C)CCOC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)C3C
InChIInChI=1S/C38H45N5O6/c1-9-23-19(3)27-16-29-21(5)25(11-12-34(45)46)36(41-29)26(15-33(44)43(7)13-14-49-8)37-35(38(47)48)22(6)30(42-37)18-32-24(10-2)20(4)28(40-32)17-31(23)39-27/h9,16-18,21,25,39-40H,1,10-15H2,2-8H3,(H,45,46)(H,47,48)/b27-16-,28-17-,29-16-,30-18-,31-17-,32-18-,36-26-,37-26-/t21?,25-/m0/s1
InChIKeyHARNNZAIDRQWOT-LAOMREBTSA-N
MW667.81 g/mol
LogP6.55
Rot. Bonds11

About (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

(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 (PubChem CID 171648581) has the molecular formula C38H45N5O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171648581
Molecular FormulaC38H45N5O6
Molecular Weight667.81 g/mol
Exact Mass667.34
IUPAC Name(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
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)N(C)CCOC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)C3C
InChIInChI=1S/C38H45N5O6/c1-9-23-19(3)27-16-29-21(5)25(11-12-34(45)46)36(41-29)26(15-33(44)43(7)13-14-49-8)37-35(38(47)48)22(6)30(42-37)18-32-24(10-2)20(4)28(40-32)17-31(23)39-27/h9,16-18,21,25,39-40H,1,10-15H2,2-8H3,(H,45,46)(H,47,48)/b27-16-,28-17-,29-16-,30-18-,31-17-,32-18-,36-26-,37-26-/t21?,25-/m0/s1
InChIKeyHARNNZAIDRQWOT-LAOMREBTSA-N
XLogP6.55
TPSA161.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 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

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
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
18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 165055352
(17S,18S)-12-ethenyl-7-ethyl-18-(3-formyloxypropyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 159420376
18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,5,8,13,17-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 59972126
(2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane
CID 159032672
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 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
(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[3-tris(trimethylsilyloxy)silylpropylamino]ethyl]-18-[3-oxo-3-[3-tris(trimethylsilyloxy)silylpropylamino]propyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 164708413
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10219242
(2S)-2-[3-[(2S,3S)-20-[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid
CID 132557850
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Cc1c(C)c2cc3nc(c(CC(=O)N(C)CCOC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)C3C.
What is the InChIKey of (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?
The InChIKey is HARNNZAIDRQWOT-LAOMREBTSA-N. The full InChI is InChI=1S/C38H45N5O6/c1-9-23-19(3)27-16-29-21(5)25(11-12-34(45)46)36(41-29)26(15-33(44)43(7)13-14-49-8)37-35(38(47)48)22(6)30(42-37)18-32-24(10-2)20(4)28(40-32)17-31(23)39-27/h9,16-18,21,25,39-40H,1,10-15H2,2-8H3,(H,45,46)(H,47,48)/b27-16-,28-17-,29-16-,30-18-,31-17-,32-18-,36-26-,37-26-/t21?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 667.81 g/mol, XLogP of 6.55, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171648581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).