(2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid

C20H25N3O5 — CID 125181319

IUPAC(2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid
SMILESC[C@@H](C(=O)O)[C@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(=O)O
InChIInChI=1S/C20H25N3O5/c1-12(19(25)26)16(20(27)28)21-18(24)17-14-9-5-6-10-15(14)23(22-17)11-13-7-3-2-4-8-13/h5-6,9-10,12-13,16H,2-4,7-8,11H2,1H3,(H,21,24)(H,25,26)(H,27,28)/t12-,16+/m1/s1
InChIKeyKORXLQCISNSYKQ-WBMJQRKESA-N
MW387.44 g/mol
LogP2.52
Rot. Bonds7

About (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid

(2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid (PubChem CID 125181319) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid
PubChem CID125181319
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid
SMILESC[C@@H](C(=O)O)[C@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(=O)O
InChIInChI=1S/C20H25N3O5/c1-12(19(25)26)16(20(27)28)21-18(24)17-14-9-5-6-10-15(14)23(22-17)11-13-7-3-2-4-8-13/h5-6,9-10,12-13,16H,2-4,7-8,11H2,1H3,(H,21,24)(H,25,26)(H,27,28)/t12-,16+/m1/s1
InChIKeyKORXLQCISNSYKQ-WBMJQRKESA-N
XLogP2.52
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-4-amino-3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid
CID 125181267
N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indazole-3-carboxamide
CID 121491668
1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969654
N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-(cyclohexylmethyl)indazole-3-carboxamide
CID 74951471
3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid
CID 70969926
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
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-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969737
3-hydroxy-2-[(1-methylindazole-3-carbonyl)amino]butanoic acid
CID 103116350
1-(oxan-4-ylmethyl)indazole-3-carboxylic acid
CID 55178208
N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 68893852

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid?
The IUPAC name of (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid (CID 125181319) is (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid.
What is the SMILES notation for (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid?
The canonical SMILES for (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid is C[C@@H](C(=O)O)[C@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid?
The InChIKey is KORXLQCISNSYKQ-WBMJQRKESA-N. The full InChI is InChI=1S/C20H25N3O5/c1-12(19(25)26)16(20(27)28)21-18(24)17-14-9-5-6-10-15(14)23(22-17)11-13-7-3-2-4-8-13/h5-6,9-10,12-13,16H,2-4,7-8,11H2,1H3,(H,21,24)(H,25,26)(H,27,28)/t12-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid?
(2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid has a molecular weight of 387.44 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid is sourced from PubChem (CID 125181319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).