(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide

C23H35N3O4 — CID 10047585

IUPAC(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIInChI=1S/C23H35N3O4/c1-14(2)12-19(15(3)21(27)26-30)22(28)25-20(23(29)24-4)13-17-10-7-9-16-8-5-6-11-18(16)17/h7,9-10,14-15,19-20,30H,5-6,8,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)/t15-,19+,20-/m0/s1
InChIKeyOBJBBLBMOOBABD-BEVDRBHNSA-N
MW417.55 g/mol
LogP2.14
Rot. Bonds9

About (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide

(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide (PubChem CID 10047585) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide
PubChem CID10047585
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIInChI=1S/C23H35N3O4/c1-14(2)12-19(15(3)21(27)26-30)22(28)25-20(23(29)24-4)13-17-10-7-9-16-8-5-6-11-18(16)17/h7,9-10,14-15,19-20,30H,5-6,8,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)/t15-,19+,20-/m0/s1
InChIKeyOBJBBLBMOOBABD-BEVDRBHNSA-N
XLogP2.14
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide (CID 10047585) is (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide is CNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO.
What is the InChIKey of (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide?
The InChIKey is OBJBBLBMOOBABD-BEVDRBHNSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-14(2)12-19(15(3)21(27)26-30)22(28)25-20(23(29)24-4)13-17-10-7-9-16-8-5-6-11-18(16)17/h7,9-10,14-15,19-20,30H,5-6,8,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)/t15-,19+,20-/m0/s1.
What are the key properties of (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide?
(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide has a molecular weight of 417.55 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-yl]-3-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10047585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).