3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid

C28H28ClN5O5S — CID 54582336

IUPAC3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(OCC(C)(C)C(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C28H28ClN5O5S/c1-28(2,27(37)38)14-39-17-5-7-19(31-24(35)22-11-15-10-16(29)4-6-18(15)30-22)21(12-17)32-25(36)26-33-20-8-9-34(3)13-23(20)40-26/h4-7,10-12,30H,8-9,13-14H2,1-3H3,(H,31,35)(H,32,36)(H,37,38)
InChIKeyKUQBXGLLGAHXPB-UHFFFAOYSA-N
MW582.08 g/mol
LogP5.26
Rot. Bonds8

About 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid

3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 54582336) has the molecular formula C28H28ClN5O5S and a molecular weight of 582.08 g/mol. Its IUPAC name is 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID54582336
Molecular FormulaC28H28ClN5O5S
Molecular Weight582.08 g/mol
Exact Mass581.15
IUPAC Name3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(OCC(C)(C)C(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C28H28ClN5O5S/c1-28(2,27(37)38)14-39-17-5-7-19(31-24(35)22-11-15-10-16(29)4-6-18(15)30-22)21(12-17)32-25(36)26-33-20-8-9-34(3)13-23(20)40-26/h4-7,10-12,30H,8-9,13-14H2,1-3H3,(H,31,35)(H,32,36)(H,37,38)
InChIKeyKUQBXGLLGAHXPB-UHFFFAOYSA-N
XLogP5.26
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid (CID 54582336) is 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid is CN1CCc2nc(C(=O)Nc3cc(OCC(C)(C)C(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.
What is the InChIKey of 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is KUQBXGLLGAHXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5S/c1-28(2,27(37)38)14-39-17-5-7-19(31-24(35)22-11-15-10-16(29)4-6-18(15)30-22)21(12-17)32-25(36)26-33-20-8-9-34(3)13-23(20)40-26/h4-7,10-12,30H,8-9,13-14H2,1-3H3,(H,31,35)(H,32,36)(H,37,38).
What are the key properties of 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid?
3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 582.08 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 54582336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).