3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C70H74N8O12 — CID 25074421

IUPAC3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)c(C)c4C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)C(C)=C3CCC(=O)O
InChIInChI=1S/C70H74N8O12/c1-39-51(29-31-63(79)80)57-36-58-52(30-32-64(81)82)40(2)54(72-58)34-59-66(62(90-70(86)46-19-27-50(28-20-46)78(11)12)38-88-68(84)44-15-23-48(24-16-44)76(7)8)42(4)56(74-59)35-60-65(41(3)55(73-60)33-53(39)71-57)61(89-69(85)45-17-25-49(26-18-45)77(9)10)37-87-67(83)43-13-21-47(22-14-43)75(5)6/h13-28,33-36,61-62,73-74H,29-32,37-38H2,1-12H3,(H,79,80)(H,81,82)/b53-33-,54-34-,55-33-,56-35-,57-36-,58-36-,59-34-,60-35-
InChIKeyUFIPNLVHBZEYEG-YFTOVEINSA-N
MW1219.41 g/mol
LogP12.30
Rot. Bonds22

About 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 25074421) has the molecular formula C70H74N8O12 and a molecular weight of 1219.41 g/mol. Its IUPAC name is 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
PubChem CID25074421
Molecular FormulaC70H74N8O12
Molecular Weight1219.41 g/mol
Exact Mass1218.54
IUPAC Name3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)c(C)c4C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)C(C)=C3CCC(=O)O
InChIInChI=1S/C70H74N8O12/c1-39-51(29-31-63(79)80)57-36-58-52(30-32-64(81)82)40(2)54(72-58)34-59-66(62(90-70(86)46-19-27-50(28-20-46)78(11)12)38-88-68(84)44-15-23-48(24-16-44)76(7)8)42(4)56(74-59)35-60-65(41(3)55(73-60)33-53(39)71-57)61(89-69(85)45-17-25-49(26-18-45)77(9)10)37-87-67(83)43-13-21-47(22-14-43)75(5)6/h13-28,33-36,61-62,73-74H,29-32,37-38H2,1-12H3,(H,79,80)(H,81,82)/b53-33-,54-34-,55-33-,56-35-,57-36-,58-36-,59-34-,60-35-
InChIKeyUFIPNLVHBZEYEG-YFTOVEINSA-N
XLogP12.30
TPSA250.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.41
LogP ≤ 512.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 25074421) is 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)c(C)c4C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)C(C)=C3CCC(=O)O.
What is the InChIKey of 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is UFIPNLVHBZEYEG-YFTOVEINSA-N. The full InChI is InChI=1S/C70H74N8O12/c1-39-51(29-31-63(79)80)57-36-58-52(30-32-64(81)82)40(2)54(72-58)34-59-66(62(90-70(86)46-19-27-50(28-20-46)78(11)12)38-88-68(84)44-15-23-48(24-16-44)76(7)8)42(4)56(74-59)35-60-65(41(3)55(73-60)33-53(39)71-57)61(89-69(85)45-17-25-49(26-18-45)77(9)10)37-87-67(83)43-13-21-47(22-14-43)75(5)6/h13-28,33-36,61-62,73-74H,29-32,37-38H2,1-12H3,(H,79,80)(H,81,82)/b53-33-,54-34-,55-33-,56-35-,57-36-,58-36-,59-34-,60-35-.
What are the key properties of 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1219.41 g/mol, XLogP of 12.30, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 25074421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).