2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid

C47H35N5O3 — CID 123167281

IUPAC2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C47H35N5O3/c53-42(54)28-48-47(55)33-18-16-32(17-19-33)46-40-26-24-38(51-40)44(30-12-6-2-7-13-30)36-22-20-34(49-36)43(29-10-4-1-5-11-29)35-21-23-37(50-35)45(31-14-8-3-9-15-31)39-25-27-41(46)52-39/h1-27,49-52H,28H2,(H,48,55)(H,53,54)
InChIKeyKYLSWCPFDOBRGL-UHFFFAOYSA-N
MW717.83 g/mol
LogP5.12
Rot. Bonds7

About 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid

2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid (PubChem CID 123167281) has the molecular formula C47H35N5O3 and a molecular weight of 717.83 g/mol. Its IUPAC name is 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid
PubChem CID123167281
Molecular FormulaC47H35N5O3
Molecular Weight717.83 g/mol
Exact Mass717.27
IUPAC Name2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C47H35N5O3/c53-42(54)28-48-47(55)33-18-16-32(17-19-33)46-40-26-24-38(51-40)44(30-12-6-2-7-13-30)36-22-20-34(49-36)43(29-10-4-1-5-11-29)35-21-23-37(50-35)45(31-14-8-3-9-15-31)39-25-27-41(46)52-39/h1-27,49-52H,28H2,(H,48,55)(H,53,54)
InChIKeyKYLSWCPFDOBRGL-UHFFFAOYSA-N
XLogP5.12
TPSA129.56 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Analyze 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid with MolForge

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Related Compounds

N-(3-trimethoxysilylpropyl)-4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzamide
CID 123343562
N-(4-trimethoxysilylphenyl)-4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzamide
CID 123608768
2-benzamidoacetic acid;hydrofluoride
CID 174760685
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
2-[[4-[3-(propan-2-ylcarbamoylamino)phenyl]benzoyl]amino]acetic acid
CID 22092707
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
2-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]acetic acid
CID 90870302
ethyl propanoate;2-[(4-phenylbenzoyl)amino]acetic acid
CID 143394399
5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin
CID 123167588
N-(2-anilino-2-oxoethyl)-4-methylbenzamide
CID 4010991
2-[[4-[(4-methoxy-3-phenylbenzoyl)amino]benzoyl]amino]acetic acid
CID 75429308

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid (CID 123167281) is 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid?
The InChIKey is KYLSWCPFDOBRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N5O3/c53-42(54)28-48-47(55)33-18-16-32(17-19-33)46-40-26-24-38(51-40)44(30-12-6-2-7-13-30)36-22-20-34(49-36)43(29-10-4-1-5-11-29)35-21-23-37(50-35)45(31-14-8-3-9-15-31)39-25-27-41(46)52-39/h1-27,49-52H,28H2,(H,48,55)(H,53,54).
What are the key properties of 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid?
2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid has a molecular weight of 717.83 g/mol, XLogP of 5.12, 7 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid is sourced from PubChem (CID 123167281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).