methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate

C37H44N4O4 — CID 59984365

IUPACmethyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(c(C(C)C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C)C(CCC(=O)OC)C3C
InChIInChI=1S/C37H44N4O4/c1-11-24-20(5)28-15-30-22(7)26(13-14-33(42)44-9)36(41-30)34(23(8)37(43)45-10)35-19(4)18(3)27(40-35)16-31-25(12-2)21(6)29(39-31)17-32(24)38-28/h11,15-17,22-23,26,38-39H,1,12-14H2,2-10H3/b27-16-,28-15-,29-17-,30-15-,31-16-,32-17-,35-34-,36-34-
InChIKeyFMYITYHQFJSOMR-SRBFEPRGSA-N
MW608.78 g/mol
LogP8.20
Rot. Bonds7

About methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate

methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate (PubChem CID 59984365) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate
PubChem CID59984365
Molecular FormulaC37H44N4O4
Molecular Weight608.78 g/mol
Exact Mass608.34
IUPAC Namemethyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(c(C(C)C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C)C(CCC(=O)OC)C3C
InChIInChI=1S/C37H44N4O4/c1-11-24-20(5)28-15-30-22(7)26(13-14-33(42)44-9)36(41-30)34(23(8)37(43)45-10)35-19(4)18(3)27(40-35)16-31-25(12-2)21(6)29(39-31)17-32(24)38-28/h11,15-17,22-23,26,38-39H,1,12-14H2,2-10H3/b27-16-,28-15-,29-17-,30-15-,31-16-,32-17-,35-34-,36-34-
InChIKeyFMYITYHQFJSOMR-SRBFEPRGSA-N
XLogP8.20
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(4R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
CID 102101381
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
ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate
CID 56647461
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-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10747223
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
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)-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
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-[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
methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate
CID 102226157
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 122225095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate?
The IUPAC name of methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate (CID 59984365) is methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate.
What is the SMILES notation for methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate?
The canonical SMILES for methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate is C=Cc1c(C)c2cc3nc(c(C(C)C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C)C(CCC(=O)OC)C3C.
What is the InChIKey of methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate?
The InChIKey is FMYITYHQFJSOMR-SRBFEPRGSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-11-24-20(5)28-15-30-22(7)26(13-14-33(42)44-9)36(41-30)34(23(8)37(43)45-10)35-19(4)18(3)27(40-35)16-31-25(12-2)21(6)29(39-31)17-32(24)38-28/h11,15-17,22-23,26,38-39H,1,12-14H2,2-10H3/b27-16-,28-15-,29-17-,30-15-,31-16-,32-17-,35-34-,36-34-.
What are the key properties of methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate?
methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate has a molecular weight of 608.78 g/mol, XLogP of 8.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate is sourced from PubChem (CID 59984365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).