(2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid

C20H26N4O4 — CID 125181267

IUPAC(2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(N)=O
InChIInChI=1S/C20H26N4O4/c1-12(20(27)28)16(18(21)25)22-19(26)17-14-9-5-6-10-15(14)24(23-17)11-13-7-3-2-4-8-13/h5-6,9-10,12-13,16H,2-4,7-8,11H2,1H3,(H2,21,25)(H,22,26)(H,27,28)/t12-,16-/m1/s1
InChIKeyDQRRHTCQQGYUSD-MLGOLLRUSA-N
MW386.45 g/mol
LogP1.92
Rot. Bonds7

About (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid

(2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 125181267) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID125181267
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(N)=O
InChIInChI=1S/C20H26N4O4/c1-12(20(27)28)16(18(21)25)22-19(26)17-14-9-5-6-10-15(14)24(23-17)11-13-7-3-2-4-8-13/h5-6,9-10,12-13,16H,2-4,7-8,11H2,1H3,(H2,21,25)(H,22,26)(H,27,28)/t12-,16-/m1/s1
InChIKeyDQRRHTCQQGYUSD-MLGOLLRUSA-N
XLogP1.92
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid
CID 125181319
N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indazole-3-carboxamide
CID 121491668
N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-(cyclohexylmethyl)indazole-3-carboxamide
CID 74951471
1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969654
3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid
CID 70969926
ethyl 5-[1-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 70969672
1-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylbutan-2-yl)indazole-3-carboxamide
CID 143855601
1-(cyclopropylmethyl)-N-(2-phenylpropan-2-yl)indazole-3-carboxamide
CID 167312295
methyl 5-[3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]indazol-1-yl]pentanoate
CID 102333976
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-[[(2R)-5-oxooxolan-2-yl]methyl]indazole-3-carboxamide
CID 143855367
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)indazole-3-carboxamide
CID 118964467
1-[(4,4-difluorocyclohexyl)methyl]-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969737

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid (CID 125181267) is (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid is C[C@@H](C(=O)O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(N)=O.
What is the InChIKey of (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is DQRRHTCQQGYUSD-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(20(27)28)16(18(21)25)22-19(26)17-14-9-5-6-10-15(14)24(23-17)11-13-7-3-2-4-8-13/h5-6,9-10,12-13,16H,2-4,7-8,11H2,1H3,(H2,21,25)(H,22,26)(H,27,28)/t12-,16-/m1/s1.
What are the key properties of (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid?
(2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 386.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 125181267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).