2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide

C24H31BrN4O4 — CID 87841959

IUPAC2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(CNCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H30N4O4.BrH/c1-5-17-7-6-14-12-28(23(25)21(14)27-17)13-19(29)15-8-16(10-26-11-20(30)31)22(32)18(9-15)24(2,3)4;/h6-9,25-26,32H,5,10-13H2,1-4H3,(H,30,31);1H/b25-23-;
InChIKeyQUPZWYCPXLYPGS-ADYMNVQMSA-N
MW519.44 g/mol
LogP3.42
Rot. Bonds8

About 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide

2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide (PubChem CID 87841959) has the molecular formula C24H31BrN4O4 and a molecular weight of 519.44 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide
PubChem CID87841959
Molecular FormulaC24H31BrN4O4
Molecular Weight519.44 g/mol
Exact Mass518.15
IUPAC Name2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(CNCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H30N4O4.BrH/c1-5-17-7-6-14-12-28(23(25)21(14)27-17)13-19(29)15-8-16(10-26-11-20(30)31)22(32)18(9-15)24(2,3)4;/h6-9,25-26,32H,5,10-13H2,1-4H3,(H,30,31);1H/b25-23-;
InChIKeyQUPZWYCPXLYPGS-ADYMNVQMSA-N
XLogP3.42
TPSA126.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
CID 22930041
2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide
CID 67138978
3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid
CID 67138944
3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid
CID 67138305
2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide
CID 69460209
3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide
CID 67138486
3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
CID 67137168
4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid
CID 67139056
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 87284604
4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid
CID 69458032
3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
CID 69460836
6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
CID 87283900

Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide?
The IUPAC name of 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide (CID 87841959) is 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide.
What is the SMILES notation for 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide?
The canonical SMILES for 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide is Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(CNCC(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide?
The InChIKey is QUPZWYCPXLYPGS-ADYMNVQMSA-N. The full InChI is InChI=1S/C24H30N4O4.BrH/c1-5-17-7-6-14-12-28(23(25)21(14)27-17)13-19(29)15-8-16(10-26-11-20(30)31)22(32)18(9-15)24(2,3)4;/h6-9,25-26,32H,5,10-13H2,1-4H3,(H,30,31);1H/b25-23-;.
What are the key properties of 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide?
2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide has a molecular weight of 519.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide is sourced from PubChem (CID 87841959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).