2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid

C24H32Cl2N4O5 — CID 166793376

IUPAC2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(CNc3cc(C(C)(C)C)c(Cl)cc3O)nc(Cl)c2C(=O)O)C1
InChIInChI=1S/C24H32Cl2N4O5/c1-23(2,3)14-9-16(17(31)10-15(14)25)27-11-18-28-20(26)19(21(32)33)30(18)13-7-8-29(12-13)22(34)35-24(4,5)6/h9-10,13,27,31H,7-8,11-12H2,1-6H3,(H,32,33)/t13-/m1/s1
InChIKeyGTPZIPTYPCIWSH-CYBMUJFWSA-N
MW527.45 g/mol
LogP5.69
Rot. Bonds5

About 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid

2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid (PubChem CID 166793376) has the molecular formula C24H32Cl2N4O5 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
PubChem CID166793376
Molecular FormulaC24H32Cl2N4O5
Molecular Weight527.45 g/mol
Exact Mass526.17
IUPAC Name2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(CNc3cc(C(C)(C)C)c(Cl)cc3O)nc(Cl)c2C(=O)O)C1
InChIInChI=1S/C24H32Cl2N4O5/c1-23(2,3)14-9-16(17(31)10-15(14)25)27-11-18-28-20(26)19(21(32)33)30(18)13-7-8-29(12-13)22(34)35-24(4,5)6/h9-10,13,27,31H,7-8,11-12H2,1-6H3,(H,32,33)/t13-/m1/s1
InChIKeyGTPZIPTYPCIWSH-CYBMUJFWSA-N
XLogP5.69
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
CID 87421836
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 157407419
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118578181
tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate
CID 118224094

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid?
The IUPAC name of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid (CID 166793376) is 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](n2c(CNc3cc(C(C)(C)C)c(Cl)cc3O)nc(Cl)c2C(=O)O)C1.
What is the InChIKey of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid?
The InChIKey is GTPZIPTYPCIWSH-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H32Cl2N4O5/c1-23(2,3)14-9-16(17(31)10-15(14)25)27-11-18-28-20(26)19(21(32)33)30(18)13-7-8-29(12-13)22(34)35-24(4,5)6/h9-10,13,27,31H,7-8,11-12H2,1-6H3,(H,32,33)/t13-/m1/s1.
What are the key properties of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid?
2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid has a molecular weight of 527.45 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 166793376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).