(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide

C34H50N4O5 — CID 10153222

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide (PubChem CID 10153222) has the molecular formula C34H50N4O5 and a molecular weight of 594.80 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
• PubChem CID: 10153222
• Molecular Formula: C34H50N4O5
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.38
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
• SMILES: C#CC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C
• InChI: InChI=1S/C34H50N4O5/c1-6-14-28(34(43)36-29(32(41)30(39)15-7-2)23-26-18-12-9-13-19-26)35-33(42)27(22-25-16-10-8-11-17-25)24-31(40)38(5)21-20-37(3)4/h1-2,8,10-11,16-17,26-30,32,39,41H,9,12-15,18-24H2,3-5H3,(H,35,42)(H,36,43)/t27-,28+,29+,30+,32-/m1/s1
• InChIKey: DRIOZIASOYJRJW-MCLUNMOSSA-N
• XLogP: 1.96
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide?

The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide (CID 10153222) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide.

What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide?

The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide is C#CC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.

What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide?

The InChIKey is DRIOZIASOYJRJW-MCLUNMOSSA-N. The full InChI is InChI=1S/C34H50N4O5/c1-6-14-28(34(43)36-29(32(41)30(39)15-7-2)23-26-18-12-9-13-19-26)35-33(42)27(22-25-16-10-8-11-17-25)24-31(40)38(5)21-20-37(3)4/h1-2,8,10-11,16-17,26-30,32,39,41H,9,12-15,18-24H2,3-5H3,(H,35,42)(H,36,43)/t27-,28+,29+,30+,32-/m1/s1.

What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide?

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide has a molecular weight of 594.80 g/mol, XLogP of 1.96, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 10153222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).