2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide

C33H50N4O5 — CID 59932802

About 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide (PubChem CID 59932802) has the molecular formula C33H50N4O5 and a molecular weight of 582.79 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
• PubChem CID: 59932802
• Molecular Formula: C33H50N4O5
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.38
• IUPAC Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
• SMILES: C#CC[C@H](NC(=O)C(CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(=O)NC(CC1CCCCC1)[C@@H](O)C(O)C=C
• InChI: InChI=1S/C33H50N4O5/c1-6-14-27(33(42)35-28(31(40)29(38)7-2)22-25-17-12-9-13-18-25)34-32(41)26(21-24-15-10-8-11-16-24)23-30(39)37(5)20-19-36(3)4/h1,7-8,10-11,15-16,25-29,31,38,40H,2,9,12-14,17-23H2,3-5H3,(H,34,41)(H,35,42)/t26?,27-,28?,29?,31+/m0/s1
• InChIKey: GAYZQCYHPOFSCU-JVFDYXAWSA-N
• XLogP: 2.13
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide?

The IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide (CID 59932802) is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide.

What is the SMILES notation for 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide?

The canonical SMILES for 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide is C#CC[C@H](NC(=O)C(CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(=O)NC(CC1CCCCC1)[C@@H](O)C(O)C=C.

What is the InChIKey of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide?

The InChIKey is GAYZQCYHPOFSCU-JVFDYXAWSA-N. The full InChI is InChI=1S/C33H50N4O5/c1-6-14-27(33(42)35-28(31(40)29(38)7-2)22-25-17-12-9-13-18-25)34-32(41)26(21-24-15-10-8-11-16-24)23-30(39)37(5)20-19-36(3)4/h1,7-8,10-11,15-16,25-29,31,38,40H,2,9,12-14,17-23H2,3-5H3,(H,34,41)(H,35,42)/t26?,27-,28?,29?,31+/m0/s1.

What are the key properties of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide?

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide has a molecular weight of 582.79 g/mol, XLogP of 2.13, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 59932802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).