4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid

C23H29Cl2N3O5 — CID 146209785

IUPAC4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid
SMILESCC(C)(C)C(NC(=O)CNC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C(=O)N1CC2C(C1)C2(C)C
InChIInChI=1S/C23H29Cl2N3O5/c1-22(2,3)18(20(31)28-9-13-14(10-28)23(13,4)5)27-17(29)8-26-19(30)11-6-15(24)16(25)7-12(11)21(32)33/h6-7,13-14,18H,8-10H2,1-5H3,(H,26,30)(H,27,29)(H,32,33)
InChIKeyBCOWWJSFPLNMKV-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.07
Rot. Bonds6

About 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid

4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid (PubChem CID 146209785) has the molecular formula C23H29Cl2N3O5 and a molecular weight of 498.41 g/mol. Its IUPAC name is 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid
PubChem CID146209785
Molecular FormulaC23H29Cl2N3O5
Molecular Weight498.41 g/mol
Exact Mass497.15
IUPAC Name4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid
SMILESCC(C)(C)C(NC(=O)CNC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C(=O)N1CC2C(C1)C2(C)C
InChIInChI=1S/C23H29Cl2N3O5/c1-22(2,3)18(20(31)28-9-13-14(10-28)23(13,4)5)27-17(29)8-26-19(30)11-6-15(24)16(25)7-12(11)21(32)33/h6-7,13-14,18H,8-10H2,1-5H3,(H,26,30)(H,27,29)(H,32,33)
InChIKeyBCOWWJSFPLNMKV-UHFFFAOYSA-N
XLogP3.07
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid 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

(Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid
CID 168941862
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 170036707
2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid
CID 146209743
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 170036810
2-[[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]carbamoyl]benzoic acid
CID 146209918
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 167094324
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone
CID 167481022
(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68538731
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
4,5-dichloro-1-N,2-N-bis(2-methylpropyl)benzene-1,2-dicarboxamide
CID 23967386
2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
CID 146244253
(1R,2S,5S)-3-[(2S)-2-(3-hydroxypropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193738

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid?
The IUPAC name of 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid (CID 146209785) is 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid?
The canonical SMILES for 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid is CC(C)(C)C(NC(=O)CNC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C(=O)N1CC2C(C1)C2(C)C.
What is the InChIKey of 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid?
The InChIKey is BCOWWJSFPLNMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O5/c1-22(2,3)18(20(31)28-9-13-14(10-28)23(13,4)5)27-17(29)8-26-19(30)11-6-15(24)16(25)7-12(11)21(32)33/h6-7,13-14,18H,8-10H2,1-5H3,(H,26,30)(H,27,29)(H,32,33).
What are the key properties of 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid?
4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid has a molecular weight of 498.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 146209785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).