3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

C35H40N4O4 — CID 173127743

IUPAC3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
SMILESCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(c(C)c1n2)c(C)c5CC)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H40N4O4/c1-8-22-20(6)34-21(7)35-23(9-2)17(3)28(38-35)14-26-18(4)24(10-12-32(40)41)30(36-26)16-31-25(11-13-33(42)43)19(5)27(37-31)15-29(22)39-34/h14-16,37,39H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-15-,28-14-,29-15-,30-16-,31-16-,34-21-,35-21-
InChIKeyCFHXORDNKCWOGR-XSUOYGHHSA-N
MW580.73 g/mol
LogP7.96
Rot. Bonds8

About 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 173127743) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
PubChem CID173127743
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
SMILESCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(c(C)c1n2)c(C)c5CC)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H40N4O4/c1-8-22-20(6)34-21(7)35-23(9-2)17(3)28(38-35)14-26-18(4)24(10-12-32(40)41)30(36-26)16-31-25(11-13-33(42)43)19(5)27(37-31)15-29(22)39-34/h14-16,37,39H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-15-,28-14-,29-15-,30-16-,31-16-,34-21-,35-21-
InChIKeyCFHXORDNKCWOGR-XSUOYGHHSA-N
XLogP7.96
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (CID 173127743) is 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(c(C)c1n2)c(C)c5CC)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is CFHXORDNKCWOGR-XSUOYGHHSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-8-22-20(6)34-21(7)35-23(9-2)17(3)28(38-35)14-26-18(4)24(10-12-32(40)41)30(36-26)16-31-25(11-13-33(42)43)19(5)27(37-31)15-29(22)39-34/h14-16,37,39H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-15-,28-14-,29-15-,30-16-,31-16-,34-21-,35-21-.
What are the key properties of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 580.73 g/mol, XLogP of 7.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 173127743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).