(2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide

C29H50N6O4 — CID 135550531

About (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide

(2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide (PubChem CID 135550531) has the molecular formula C29H50N6O4 and a molecular weight of 546.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide
• PubChem CID: 135550531
• Molecular Formula: C29H50N6O4
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.39
• IUPAC Name: (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide
• SMILES: C/C(N)=N\CCCC[C@H](NC(=O)[C@@H](CC(C)C)C(CCCc1ccccc1)C(=O)NO)C(=O)NCCN(C)C
• InChI: InChI=1S/C29H50N6O4/c1-21(2)20-25(24(28(37)34-39)15-11-14-23-12-7-6-8-13-23)27(36)33-26(16-9-10-17-31-22(3)30)29(38)32-18-19-35(4)5/h6-8,12-13,21,24-26,39H,9-11,14-20H2,1-5H3,(H2,30,31)(H,32,38)(H,33,36)(H,34,37)/t24?,25-,26-/m0/s1
• InChIKey: AHTNTTVEJQNVCJ-WIXBZOCESA-N
• XLogP: 2.50
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide?

The IUPAC name of (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide (CID 135550531) is (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide?

The canonical SMILES for (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide is C/C(N)=N\CCCC[C@H](NC(=O)[C@@H](CC(C)C)C(CCCc1ccccc1)C(=O)NO)C(=O)NCCN(C)C.

What is the InChIKey of (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide?

The InChIKey is AHTNTTVEJQNVCJ-WIXBZOCESA-N. The full InChI is InChI=1S/C29H50N6O4/c1-21(2)20-25(24(28(37)34-39)15-11-14-23-12-7-6-8-13-23)27(36)33-26(16-9-10-17-31-22(3)30)29(38)32-18-19-35(4)5/h6-8,12-13,21,24-26,39H,9-11,14-20H2,1-5H3,(H2,30,31)(H,32,38)(H,33,36)(H,34,37)/t24?,25-,26-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide?

(2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide has a molecular weight of 546.76 g/mol, XLogP of 2.50, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide is sourced from PubChem (CID 135550531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).