(2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid

C22H35N5O3 — CID 141387412

IUPAC(2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid
SMILESCC(C)(O)Cn1ncc2c(NC3CCCCN(C(=O)O)[C@@H]3C(C)(C)C)c(N)ccc21
InChIInChI=1S/C22H35N5O3/c1-21(2,3)19-16(8-6-7-11-26(19)20(28)29)25-18-14-12-24-27(13-22(4,5)30)17(14)10-9-15(18)23/h9-10,12,16,19,25,30H,6-8,11,13,23H2,1-5H3,(H,28,29)/t16?,19-/m0/s1
InChIKeyKDFUXNZVKBTLSU-CVMIBEPCSA-N
MW417.55 g/mol
LogP3.75
Rot. Bonds4

About (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid

(2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid (PubChem CID 141387412) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid
PubChem CID141387412
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name(2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid
SMILESCC(C)(O)Cn1ncc2c(NC3CCCCN(C(=O)O)[C@@H]3C(C)(C)C)c(N)ccc21
InChIInChI=1S/C22H35N5O3/c1-21(2,3)19-16(8-6-7-11-26(19)20(28)29)25-18-14-12-24-27(13-22(4,5)30)17(14)10-9-15(18)23/h9-10,12,16,19,25,30H,6-8,11,13,23H2,1-5H3,(H,28,29)/t16?,19-/m0/s1
InChIKeyKDFUXNZVKBTLSU-CVMIBEPCSA-N
XLogP3.75
TPSA116.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-[5-amino-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoroindazol-4-yl]pyrrolidin-3-yl]carbamate
CID 153424233
[(3R)-1-[5-amino-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoroindazol-4-yl]pyrrolidin-3-yl]carbamic acid
CID 173819728
[1-[5-Amino-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoroindazol-4-yl]pyrrolidin-3-yl]carbamic acid
CID 173819730
tert-butyl N-[1-[5-amino-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoroindazol-4-yl]pyrrolidin-3-yl]carbamate
CID 173819731
tert-Butyl 3-(1-Pivaloyl-1H-indazol-5-ylamino)piperidine-1-carboxylate
CID 59799788
3-[[1-(2,2-Dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylic acid
CID 66715751
tert-butyl 5-(2-amino-N-piperidin-3-ylanilino)indazole-1-carboxylate
CID 69580636
[(1S,2R)-2-aminocyclohexyl]-tert-butylcarbamic acid;1-ethylindazol-5-amine
CID 117700015
[(1S,2R)-2-aminocyclohexyl]-tert-butylcarbamic acid;2-methylindazol-4-amine
CID 117700099
[(1S,2R)-2-aminocyclohexyl]-tert-butylcarbamic acid;1,3-dimethylindazol-5-amine
CID 117700305
[(1S,2R)-2-aminocyclohexyl]-tert-butylcarbamic acid;2-methylindazol-5-amine
CID 117700318
3-Methylspiro[6,7-dihydropyrrolo[3,2-e]indazole-8,4'-piperidine]-1'-carboxylic acid
CID 118195686

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid?
The IUPAC name of (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid (CID 141387412) is (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid.
What is the SMILES notation for (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid?
The canonical SMILES for (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid is CC(C)(O)Cn1ncc2c(NC3CCCCN(C(=O)O)[C@@H]3C(C)(C)C)c(N)ccc21.
What is the InChIKey of (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid?
The InChIKey is KDFUXNZVKBTLSU-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-21(2,3)19-16(8-6-7-11-26(19)20(28)29)25-18-14-12-24-27(13-22(4,5)30)17(14)10-9-15(18)23/h9-10,12,16,19,25,30H,6-8,11,13,23H2,1-5H3,(H,28,29)/t16?,19-/m0/s1.
What are the key properties of (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid?
(2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid has a molecular weight of 417.55 g/mol, XLogP of 3.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[5-amino-1-(2-hydroxy-2-methylpropyl)indazol-4-yl]amino]-2-tert-butylazepane-1-carboxylic acid is sourced from PubChem (CID 141387412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).