12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide

C38H48N6O4 — CID 131737897

IUPAC12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide
SMILESC=Cc1c(C)c2cc3nc(c(CCO)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCO)C(CCC(=O)NC)C3C
InChIInChI=1S/C38H48N6O4/c1-8-24-20(3)28-17-30-22(5)26(11-12-34(47)39-7)36(43-30)27(13-16-46)37-35(38(48)40-14-10-15-45)23(6)31(44-37)19-33-25(9-2)21(4)29(42-33)18-32(24)41-28/h8,17-19,22,26,41-42,45-46H,1,9-16H2,2-7H3,(H,39,47)(H,40,48)/b28-17-,29-18-,30-17-,31-19-,32-18-,33-19-,36-27-,37-27-
InChIKeyZMARBYADZDFAQR-OXKXRVMNSA-N
MW652.84 g/mol
LogP5.51
Rot. Bonds11

About 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide

12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide (PubChem CID 131737897) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide.

Molecular Properties

Compound Name12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide
PubChem CID131737897
Molecular FormulaC38H48N6O4
Molecular Weight652.84 g/mol
Exact Mass652.37
IUPAC Name12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide
SMILESC=Cc1c(C)c2cc3nc(c(CCO)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCO)C(CCC(=O)NC)C3C
InChIInChI=1S/C38H48N6O4/c1-8-24-20(3)28-17-30-22(5)26(11-12-34(47)39-7)36(43-30)27(13-16-46)37-35(38(48)40-14-10-15-45)23(6)31(44-37)19-33-25(9-2)21(4)29(42-33)18-32(24)41-28/h8,17-19,22,26,41-42,45-46H,1,9-16H2,2-7H3,(H,39,47)(H,40,48)/b28-17-,29-18-,30-17-,31-19-,32-18-,33-19-,36-27-,37-27-
InChIKeyZMARBYADZDFAQR-OXKXRVMNSA-N
XLogP5.51
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 55.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide with MolForge

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Related Compounds

3-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763753
(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
3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol
CID 177118124
methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 146640524
3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763762
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]acetyl]amino]ethyl-trimethylazanium
CID 164708432
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
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
(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10747223
methyl (2S,3S)-17-ethenyl-12-ethyl-7-(ethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-carboxylate
CID 10722762
(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-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

Frequently Asked Questions

What is the IUPAC name of 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide?
The IUPAC name of 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide (CID 131737897) is 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide.
What is the SMILES notation for 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide?
The canonical SMILES for 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide is C=Cc1c(C)c2cc3nc(c(CCO)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCO)C(CCC(=O)NC)C3C.
What is the InChIKey of 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide?
The InChIKey is ZMARBYADZDFAQR-OXKXRVMNSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-8-24-20(3)28-17-30-22(5)26(11-12-34(47)39-7)36(43-30)27(13-16-46)37-35(38(48)40-14-10-15-45)23(6)31(44-37)19-33-25(9-2)21(4)29(42-33)18-32(24)41-28/h8,17-19,22,26,41-42,45-46H,1,9-16H2,2-7H3,(H,39,47)(H,40,48)/b28-17-,29-18-,30-17-,31-19-,32-18-,33-19-,36-27-,37-27-.
What are the key properties of 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide?
12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide has a molecular weight of 652.84 g/mol, XLogP of 5.51, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethenyl-7-ethyl-20-(2-hydroxyethyl)-N-(3-hydroxypropyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxamide is sourced from PubChem (CID 131737897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).