2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid

C29H40N4O5 — CID 87837055

IUPAC2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCCc1ccc(-c2ccc(C(=O)NCCN(O)C(=O)NCC3CCCN(C(=O)O)C3C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H40N4O5/c1-5-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(34)30-16-18-33(38)27(35)31-19-24-7-6-17-32(28(36)37)25(24)29(2,3)4/h8-15,24-25,38H,5-7,16-19H2,1-4H3,(H,30,34)(H,31,35)(H,36,37)
InChIKeyHPPWOESHINJWLW-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.85
Rot. Bonds8

About 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid

2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 87837055) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID87837055
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCCc1ccc(-c2ccc(C(=O)NCCN(O)C(=O)NCC3CCCN(C(=O)O)C3C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H40N4O5/c1-5-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(34)30-16-18-33(38)27(35)31-19-24-7-6-17-32(28(36)37)25(24)29(2,3)4/h8-15,24-25,38H,5-7,16-19H2,1-4H3,(H,30,34)(H,31,35)(H,36,37)
InChIKeyHPPWOESHINJWLW-UHFFFAOYSA-N
XLogP4.85
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylphenyl)-N-[2-[hydroxy-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]amino]ethyl]benzamide
CID 59697900
4-(4-ethylphenyl)-N-[2-[[hydroxy(2-methoxyethyl)carbamoyl]amino]ethyl]benzamide
CID 87914381
4-(4-ethylphenyl)-N-[2-[hydroxy(2-pyridin-2-ylethylcarbamoyl)amino]ethyl]benzamide
CID 59697131
N-[2-[4-acetamidobutanoyl(hydroxy)amino]ethyl]-4-(4-ethylphenyl)benzamide
CID 58343315
N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide
CID 59697006
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
CID 59697916
N-(2-benzamidoethyl)-4-ethylbenzamide
CID 84532761
N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane
CID 159620953
3-[(4-ethylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043093
ethane;4-ethyl-N-propylbenzamide
CID 142831348
N-[(2-tert-butyloxan-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide
CID 119135959
N-(2-amino-2-oxoethyl)-4-ethylbenzamide
CID 60668438

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid (CID 87837055) is 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid is CCc1ccc(-c2ccc(C(=O)NCCN(O)C(=O)NCC3CCCN(C(=O)O)C3C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is HPPWOESHINJWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-5-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(34)30-16-18-33(38)27(35)31-19-24-7-6-17-32(28(36)37)25(24)29(2,3)4/h8-15,24-25,38H,5-7,16-19H2,1-4H3,(H,30,34)(H,31,35)(H,36,37).
What are the key properties of 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid?
2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 524.66 g/mol, XLogP of 4.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87837055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).