3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid

C40H46N4O12 — CID 137349830

IUPAC3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@H](CCC(=O)O)[C@]5(C)CC(=O)O)[C@H](CCC(=O)O)[C@]4(C)CC(=O)O)c(C)c3CCC(=O)O
InChIInChI=1S/C40H46N4O12/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-/t23-,24-,39-,40-/m0/s1
InChIKeyWETFNLRAFIHMDB-JWYFPEFCSA-N
MW774.82 g/mol
LogP5.73
Rot. Bonds16

About 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid

3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 137349830) has the molecular formula C40H46N4O12 and a molecular weight of 774.82 g/mol. Its IUPAC name is 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID137349830
Molecular FormulaC40H46N4O12
Molecular Weight774.82 g/mol
Exact Mass774.31
IUPAC Name3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@H](CCC(=O)O)[C@]5(C)CC(=O)O)[C@H](CCC(=O)O)[C@]4(C)CC(=O)O)c(C)c3CCC(=O)O
InChIInChI=1S/C40H46N4O12/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-/t23-,24-,39-,40-/m0/s1
InChIKeyWETFNLRAFIHMDB-JWYFPEFCSA-N
XLogP5.73
TPSA281.16 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.82
LogP ≤ 55.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(2S,3S,7S,8S)-3,8-dimethyl-7,13,17-tris(2-(18O)(18O)oxidanylcarbonylethyl)-3,8,12,18-tetrakis((18O)(18O)oxidanylcarbonylmethyl)-2,7,23,24-tetrahydroporphyrin-2-yl](113C)propan(18O2)oic acid
CID 10033702
3-[(18R)-18-[(4S)-4-amino-5-methyl-3-oxohexyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid
CID 171119731
3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 101477515
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[(18R)-18-[(4S)-4-amino-6-methyl-3-oxoheptyl]-3,8,13,17,17-pentamethyl-21,23-dihydro-18H-porphyrin-2-yl]propanoic acid
CID 171119732
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 135567236
[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium
CID 10462617
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid
CID 101337124
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 137349830) is 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid is Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@H](CCC(=O)O)[C@]5(C)CC(=O)O)[C@H](CCC(=O)O)[C@]4(C)CC(=O)O)c(C)c3CCC(=O)O.
What is the InChIKey of 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is WETFNLRAFIHMDB-JWYFPEFCSA-N. The full InChI is InChI=1S/C40H46N4O12/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-/t23-,24-,39-,40-/m0/s1.
What are the key properties of 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 774.82 g/mol, XLogP of 5.73, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 137349830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).