3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid

C30H34N4O4 — CID 139592329

IUPAC3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
SMILESCc1cc2[nH]c1/C=c1/cc(C)/c([nH]1)=C/c1[nH]c(c(CCC(=O)O)c1C)/C=C1\N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)O
InChIInChI=1S/C30H34N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,17,21,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,24-13-,25-12-,27-14-/t17-,21-/m0/s1
InChIKeyZIBKJAOETBNIAV-JUTMBLIMSA-N
MW514.63 g/mol
LogP3.69
Rot. Bonds6

About 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid

3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid (PubChem CID 139592329) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
PubChem CID139592329
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
SMILESCc1cc2[nH]c1/C=c1/cc(C)/c([nH]1)=C/c1[nH]c(c(CCC(=O)O)c1C)/C=C1\N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)O
InChIInChI=1S/C30H34N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,17,21,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,24-13-,25-12-,27-14-/t17-,21-/m0/s1
InChIKeyZIBKJAOETBNIAV-JUTMBLIMSA-N
XLogP3.69
TPSA134.00 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 53.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Analyze 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 56990113
3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
CID 54483603
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 90839149
methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate
CID 91313904
3-[10-(3-aminopropanoyl)-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54180451
3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54316732
3-[(1Z,3'R,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-3,3',8,13,17-pentamethyl-7-[(1R)-1-sulfanylethyl]spiro[21,22,23,24-tetrahydro-13H-porphyrin-12,2'-thiirane]-2-yl]propanoic acid
CID 164513419
(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid
CID 91452767
3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid
CID 86280437
3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54330870
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid (CID 139592329) is 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid is Cc1cc2[nH]c1/C=c1/cc(C)/c([nH]1)=C/c1[nH]c(c(CCC(=O)O)c1C)/C=C1\N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?
The InChIKey is ZIBKJAOETBNIAV-JUTMBLIMSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,17,21,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,24-13-,25-12-,27-14-/t17-,21-/m0/s1.
What are the key properties of 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?
3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid has a molecular weight of 514.63 g/mol, XLogP of 3.69, 6 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 139592329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).