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

C28H42N4O5 — CID 59913852

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

(2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide (PubChem CID 59913852) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide
• PubChem CID: 59913852
• Molecular Formula: C28H42N4O5
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.32
• IUPAC Name: (2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide
• SMILES: CCCO[C@H](C(=O)NO)[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)NCCN(C)C)C(C)(C)C
• InChI: InChI=1S/C28H42N4O5/c1-7-16-37-23(26(34)31-36)22(18-19-12-13-20-10-8-9-11-21(20)17-19)25(33)30-24(28(2,3)4)27(35)29-14-15-32(5)6/h8-13,17,22-24,36H,7,14-16,18H2,1-6H3,(H,29,35)(H,30,33)(H,31,34)/t22-,23+,24-/m1/s1
• InChIKey: SBXMKLOLVXFITA-TZRRMPRUSA-N
• XLogP: 2.51
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide?

The IUPAC name of (2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide (CID 59913852) is (2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide.

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

The canonical SMILES for (2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide is CCCO[C@H](C(=O)NO)[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)NCCN(C)C)C(C)(C)C.

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

The InChIKey is SBXMKLOLVXFITA-TZRRMPRUSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-7-16-37-23(26(34)31-36)22(18-19-12-13-20-10-8-9-11-21(20)17-19)25(33)30-24(28(2,3)4)27(35)29-14-15-32(5)6/h8-13,17,22-24,36H,7,14-16,18H2,1-6H3,(H,29,35)(H,30,33)(H,31,34)/t22-,23+,24-/m1/s1.

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

(2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide has a molecular weight of 514.67 g/mol, XLogP of 2.51, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide is sourced from PubChem (CID 59913852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).