(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide

C25H34N4O4 — CID 11676844

IUPAC(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide
SMILESCC(C)(C)c1ccc(NC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H34N4O4/c1-25(2,3)18-14-16-20(17-15-18)27-24(32)28-21(12-8-5-9-13-22(30)29-33)23(31)26-19-10-6-4-7-11-19/h4,6-7,10-11,14-17,21,33H,5,8-9,12-13H2,1-3H3,(H,26,31)(H,29,30)(H2,27,28,32)/t21-/m0/s1
InChIKeyFVBPYAJMPPFLAG-NRFANRHFSA-N
MW454.57 g/mol
LogP4.57
Rot. Bonds10

About (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide

(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide (PubChem CID 11676844) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide
PubChem CID11676844
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide
SMILESCC(C)(C)c1ccc(NC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H34N4O4/c1-25(2,3)18-14-16-20(17-15-18)27-24(32)28-21(12-8-5-9-13-22(30)29-33)23(31)26-19-10-6-4-7-11-19/h4,6-7,10-11,14-17,21,33H,5,8-9,12-13H2,1-3H3,(H,26,31)(H,29,30)(H2,27,28,32)/t21-/m0/s1
InChIKeyFVBPYAJMPPFLAG-NRFANRHFSA-N
XLogP4.57
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
2-(cyclohexanecarbonylamino)-N'-hydroxy-N-phenyloctanediamide
CID 23557292
N'-hydroxy-N-phenyl-2-(thiophene-2-carbonylamino)octanediamide
CID 23557354
2-amino-N'-hydroxy-N-phenyloctanediamide
CID 89108892
2-benzamido-N'-nitroso-N-phenyloctanediamide
CID 163993312
N'-hydroxy-2-methoxy-N-phenyloctanediamide
CID 25065930
(2S)-N'-hydroxy-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]-N-phenyloctanediamide
CID 72946640
N-hydroxy-2-pentyl-N'-phenyloctanediamide
CID 134143927
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
(2S)-2-(2,3-dihydrothiophen-2-ylsulfonylamino)-N'-hydroxy-N-phenyloctanediamide
CID 89190410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide (CID 11676844) is (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide is CC(C)(C)c1ccc(NC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide?
The InChIKey is FVBPYAJMPPFLAG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-25(2,3)18-14-16-20(17-15-18)27-24(32)28-21(12-8-5-9-13-22(30)29-33)23(31)26-19-10-6-4-7-11-19/h4,6-7,10-11,14-17,21,33H,5,8-9,12-13H2,1-3H3,(H,26,31)(H,29,30)(H2,27,28,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide?
(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide has a molecular weight of 454.57 g/mol, XLogP of 4.57, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide is sourced from PubChem (CID 11676844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).