(2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide

C23H35N3O4 — CID 58754593

IUPAC(2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide
SMILESCCC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@H]1CCCCN(c2ccccc2)C1=O
InChIInChI=1S/C23H35N3O4/c1-4-10-18(22(28)25-30)19(15-16(2)3)21(27)24-20-13-8-9-14-26(23(20)29)17-11-6-5-7-12-17/h5-7,11-12,16,18-20,30H,4,8-10,13-15H2,1-3H3,(H,24,27)(H,25,28)/t18-,19?,20-/m0/s1
InChIKeyWQVGFJUYDOPTEH-WMEOFMBSSA-N
MW417.55 g/mol
LogP3.27
Rot. Bonds9

About (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide

(2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide (PubChem CID 58754593) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide
PubChem CID58754593
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name(2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide
SMILESCCC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@H]1CCCCN(c2ccccc2)C1=O
InChIInChI=1S/C23H35N3O4/c1-4-10-18(22(28)25-30)19(15-16(2)3)21(27)24-20-13-8-9-14-26(23(20)29)17-11-6-5-7-12-17/h5-7,11-12,16,18-20,30H,4,8-10,13-15H2,1-3H3,(H,24,27)(H,25,28)/t18-,19?,20-/m0/s1
InChIKeyWQVGFJUYDOPTEH-WMEOFMBSSA-N
XLogP3.27
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.27
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide?
The IUPAC name of (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide (CID 58754593) is (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide.
What is the SMILES notation for (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide?
The canonical SMILES for (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide is CCC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@H]1CCCCN(c2ccccc2)C1=O.
What is the InChIKey of (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide?
The InChIKey is WQVGFJUYDOPTEH-WMEOFMBSSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-10-18(22(28)25-30)19(15-16(2)3)21(27)24-20-13-8-9-14-26(23(20)29)17-11-6-5-7-12-17/h5-7,11-12,16,18-20,30H,4,8-10,13-15H2,1-3H3,(H,24,27)(H,25,28)/t18-,19?,20-/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide?
(2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide has a molecular weight of 417.55 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-phenylazepan-3-yl]-2-propylbutanediamide is sourced from PubChem (CID 58754593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).