(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid

C22H31N5O4 — CID 24882496

IUPAC(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)CCCC2CCCCC2)cc1
InChIInChI=1S/C22H31N5O4/c23-27-25-15-19(13-21(29)30)26-22(31)18-11-9-17(10-12-18)14-24-20(28)8-4-7-16-5-2-1-3-6-16/h9-12,16,19H,1-8,13-15H2,(H,24,28)(H,26,31)(H,29,30)/t19-/m0/s1
InChIKeyHOLOGXINWNJXKP-IBGZPJMESA-N
MW429.52 g/mol
LogP3.94
Rot. Bonds12

About (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid

(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid (PubChem CID 24882496) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
PubChem CID24882496
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)CCCC2CCCCC2)cc1
InChIInChI=1S/C22H31N5O4/c23-27-25-15-19(13-21(29)30)26-22(31)18-11-9-17(10-12-18)14-24-20(28)8-4-7-16-5-2-1-3-6-16/h9-12,16,19H,1-8,13-15H2,(H,24,28)(H,26,31)(H,29,30)/t19-/m0/s1
InChIKeyHOLOGXINWNJXKP-IBGZPJMESA-N
XLogP3.94
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882459
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
(3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882490
(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882287
(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid
CID 24882674
(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24881140
(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882521
(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882627
4-cyclohexyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]butanamide
CID 24560673
N'-(4-cyclohexylbutanoyl)benzohydrazide
CID 9414897
N-benzyl-3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111947217
3-cyclohexyl-N-[(4-fluorophenyl)methyl]propanamide
CID 803650

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid (CID 24882496) is (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid is [N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)CCCC2CCCCC2)cc1.
What is the InChIKey of (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid?
The InChIKey is HOLOGXINWNJXKP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O4/c23-27-25-15-19(13-21(29)30)26-22(31)18-11-9-17(10-12-18)14-24-20(28)8-4-7-16-5-2-1-3-6-16/h9-12,16,19H,1-8,13-15H2,(H,24,28)(H,26,31)(H,29,30)/t19-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid has a molecular weight of 429.52 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).