(2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide

C27H40N4O5 — CID 59913833

About (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide

(2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide (PubChem CID 59913833) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide.

Molecular Properties

• Compound Name: (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
• PubChem CID: 59913833
• Molecular Formula: C27H40N4O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.30
• IUPAC Name: (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](OCCCN(C)C)C(=O)NO)C(C)(C)C
• InChI: InChI=1S/C27H40N4O5/c1-27(2,3)23(26(34)28-4)29-24(32)21(22(25(33)30-35)36-15-9-14-31(5)6)17-18-12-13-19-10-7-8-11-20(19)16-18/h7-8,10-13,16,21-23,35H,9,14-15,17H2,1-6H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22+,23-/m1/s1
• InChIKey: UNPXZUUSBALDMW-XPWALMASSA-N
• XLogP: 2.12
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide?

The IUPAC name of (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide (CID 59913833) is (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide.

What is the SMILES notation for (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide?

The canonical SMILES for (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](OCCCN(C)C)C(=O)NO)C(C)(C)C.

What is the InChIKey of (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide?

The InChIKey is UNPXZUUSBALDMW-XPWALMASSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-27(2,3)23(26(34)28-4)29-24(32)21(22(25(33)30-35)36-15-9-14-31(5)6)17-18-12-13-19-10-7-8-11-20(19)16-18/h7-8,10-13,16,21-23,35H,9,14-15,17H2,1-6H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22+,23-/m1/s1.

What are the key properties of (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide?

(2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide has a molecular weight of 500.64 g/mol, XLogP of 2.12, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide is sourced from PubChem (CID 59913833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).