N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide

C20H28N4O3 — CID 132988715

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1nn(CC2CCCC(O)C2)c2ccccc12)C(N)=O
InChIInChI=1S/C20H28N4O3/c1-12(2)17(19(21)26)22-20(27)18-15-8-3-4-9-16(15)24(23-18)11-13-6-5-7-14(25)10-13/h3-4,8-9,12-14,17,25H,5-7,10-11H2,1-2H3,(H2,21,26)(H,22,27)/t13?,14?,17-/m0/s1
InChIKeyJPYMZGZGKXHPPL-KVULBXGLSA-N
MW372.47 g/mol
LogP1.83
Rot. Bonds6

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide (PubChem CID 132988715) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide
PubChem CID132988715
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1nn(CC2CCCC(O)C2)c2ccccc12)C(N)=O
InChIInChI=1S/C20H28N4O3/c1-12(2)17(19(21)26)22-20(27)18-15-8-3-4-9-16(15)24(23-18)11-13-6-5-7-14(25)10-13/h3-4,8-9,12-14,17,25H,5-7,10-11H2,1-2H3,(H2,21,26)(H,22,27)/t13?,14?,17-/m0/s1
InChIKeyJPYMZGZGKXHPPL-KVULBXGLSA-N
XLogP1.83
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide (CID 132988715) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide is CC(C)[C@H](NC(=O)c1nn(CC2CCCC(O)C2)c2ccccc12)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide?
The InChIKey is JPYMZGZGKXHPPL-KVULBXGLSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-12(2)17(19(21)26)22-20(27)18-15-8-3-4-9-16(15)24(23-18)11-13-6-5-7-14(25)10-13/h3-4,8-9,12-14,17,25H,5-7,10-11H2,1-2H3,(H2,21,26)(H,22,27)/t13?,14?,17-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(3-hydroxycyclohexyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 132988715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).