methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate

C22H31N3O3 — CID 121491808

IUPACmethyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C22H31N3O3/c1-22(2,3)19(21(27)28-4)23-20(26)18-16-12-8-9-13-17(16)25(24-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3,(H,23,26)/t19-/m1/s1
InChIKeyDGQMLBSSRFFINY-LJQANCHMSA-N
MW385.51 g/mol
LogP3.93
Rot. Bonds5

About methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 121491808) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID121491808
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Namemethyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C22H31N3O3/c1-22(2,3)19(21(27)28-4)23-20(26)18-16-12-8-9-13-17(16)25(24-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3,(H,23,26)/t19-/m1/s1
InChIKeyDGQMLBSSRFFINY-LJQANCHMSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate (CID 121491808) is methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is DGQMLBSSRFFINY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)19(21(27)28-4)23-20(26)18-16-12-8-9-13-17(16)25(24-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3,(H,23,26)/t19-/m1/s1.
What are the key properties of methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 385.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 121491808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).