(2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide

C26H39BrN4O5 — CID 154078367

IUPAC(2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(N)=O)C(=O)N(O)[C@H](C(=O)N1CCC(NC(=O)c2ccc(Br)cc2)CC1)C(C)(C)C
InChIInChI=1S/C26H39BrN4O5/c1-16(2)14-18(15-21(28)32)24(34)31(36)22(26(3,4)5)25(35)30-12-10-20(11-13-30)29-23(33)17-6-8-19(27)9-7-17/h6-9,16,18,20,22,36H,10-15H2,1-5H3,(H2,28,32)(H,29,33)/t18-,22-/m1/s1
InChIKeyZDNRIVZRWOLKBB-XMSQKQJNSA-N
MW567.53 g/mol
LogP3.34
Rot. Bonds9

About (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide

(2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 154078367) has the molecular formula C26H39BrN4O5 and a molecular weight of 567.53 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID154078367
Molecular FormulaC26H39BrN4O5
Molecular Weight567.53 g/mol
Exact Mass566.21
IUPAC Name(2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(N)=O)C(=O)N(O)[C@H](C(=O)N1CCC(NC(=O)c2ccc(Br)cc2)CC1)C(C)(C)C
InChIInChI=1S/C26H39BrN4O5/c1-16(2)14-18(15-21(28)32)24(34)31(36)22(26(3,4)5)25(35)30-12-10-20(11-13-30)29-23(33)17-6-8-19(27)9-7-17/h6-9,16,18,20,22,36H,10-15H2,1-5H3,(H2,28,32)(H,29,33)/t18-,22-/m1/s1
InChIKeyZDNRIVZRWOLKBB-XMSQKQJNSA-N
XLogP3.34
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide (CID 154078367) is (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide is CC(C)C[C@H](CC(N)=O)C(=O)N(O)[C@H](C(=O)N1CCC(NC(=O)c2ccc(Br)cc2)CC1)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is ZDNRIVZRWOLKBB-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H39BrN4O5/c1-16(2)14-18(15-21(28)32)24(34)31(36)22(26(3,4)5)25(35)30-12-10-20(11-13-30)29-23(33)17-6-8-19(27)9-7-17/h6-9,16,18,20,22,36H,10-15H2,1-5H3,(H2,28,32)(H,29,33)/t18-,22-/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide?
(2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 567.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[4-[(4-bromobenzoyl)amino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 154078367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).