3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid

C35H54N4O6 — CID 165367795

IUPAC3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)=C5CCC(=O)O)C(CCC(=O)O)C4C)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H54N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,17,20-21,24-32,36-39H,1,7-16H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)
InChIKeyYRCWDGXQGIKSIB-UHFFFAOYSA-N
MW626.84 g/mol
LogP3.84
Rot. Bonds10

About 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid

3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid (PubChem CID 165367795) has the molecular formula C35H54N4O6 and a molecular weight of 626.84 g/mol. Its IUPAC name is 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
PubChem CID165367795
Molecular FormulaC35H54N4O6
Molecular Weight626.84 g/mol
Exact Mass626.40
IUPAC Name3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)=C5CCC(=O)O)C(CCC(=O)O)C4C)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H54N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,17,20-21,24-32,36-39H,1,7-16H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)
InChIKeyYRCWDGXQGIKSIB-UHFFFAOYSA-N
XLogP3.84
TPSA160.02 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 53.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[18-(2-Carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23-docosahydroporphyrin-21,24-diid-2-yl]propanoic acid
CID 124037349
3-[18-(2-Carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diid-2-yl]propanoic acid
CID 127054055
Protoporphyrin Ix Containing Indium
CID 139033343
3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid
CID 25080256
3-[(1R,2S,3S,5Z,7S,8S,10Z,15S,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,7,12,12,15,17-heptamethyl-3,4,8,9,15,16,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanoic acid
CID 60167570
3-[(1R,2S,3S,7S,11S,15Z,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-5-methylidene-4,6,10,12,18,19,21,22,23,24-decahydro-3H-corrin-3-yl]propanoic acid
CID 112499892
3-[18-(2-Carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid
CID 1039
Tetramethyl 3,3',3'',3'''-(3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,22,24-octadecahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoate
CID 49822938
Hemin (ferriprotoporphyrin IX chloride), min. 95
CID 133109945
3-[18-(2-Carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoic acid
CID 45006078
propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate
CID 122576306
apoheme L
CID 139032851

Frequently Asked Questions

What is the IUPAC name of 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid (CID 165367795) is 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid is C=CC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)=C5CCC(=O)O)C(CCC(=O)O)C4C)C(CCC(=O)O)=C3C.
What is the InChIKey of 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
The InChIKey is YRCWDGXQGIKSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,17,20-21,24-32,36-39H,1,7-16H2,2-5H3,(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid has a molecular weight of 626.84 g/mol, XLogP of 3.84, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 165367795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).