3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

C40H44N4O16 — CID 1179

IUPAC3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILESO=C(O)CCc1c2[nH]c(c1CC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1CC(=O)O)C2
InChIInChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyHUHWZXWWOFSFKF-UHFFFAOYSA-N
MW836.80 g/mol
LogP2.25
Rot. Bonds20

About 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid (PubChem CID 1179) has the molecular formula C40H44N4O16 and a molecular weight of 836.80 g/mol. Its IUPAC name is 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
PubChem CID1179
Molecular FormulaC40H44N4O16
Molecular Weight836.80 g/mol
Exact Mass836.28
IUPAC Name3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILESO=C(O)CCc1c2[nH]c(c1CC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1CC(=O)O)C2
InChIInChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyHUHWZXWWOFSFKF-UHFFFAOYSA-N
XLogP2.25
TPSA361.56 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.80
LogP ≤ 52.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid (CID 1179) is 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid is O=C(O)CCc1c2[nH]c(c1CC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1CC(=O)O)C2.
What is the InChIKey of 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The InChIKey is HUHWZXWWOFSFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid has a molecular weight of 836.80 g/mol, XLogP of 2.25, 20 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 1179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).