2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide

C40H58N4O5 — CID 59871354

About 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide (PubChem CID 59871354) has the molecular formula C40H58N4O5 and a molecular weight of 674.93 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide
• PubChem CID: 59871354
• Molecular Formula: C40H58N4O5
• Molecular Weight: 674.93 g/mol
• Exact Mass: 674.44
• IUPAC Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide
• SMILES: C#CCCCC(O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(CC(=O)N(C)CCN(CC)CC)Cc1ccccc1)C(C#C)C#C
• InChI: InChI=1S/C40H58N4O5/c1-7-12-15-24-35(45)38(47)34(28-31-22-18-14-19-23-31)41-40(49)37(32(8-2)9-3)42-39(48)33(27-30-20-16-13-17-21-30)29-36(46)43(6)25-26-44(10-4)11-5/h1-3,13,16-17,20-21,31-35,37-38,45,47H,10-12,14-15,18-19,22-29H2,4-6H3,(H,41,49)(H,42,48)/t33?,34?,35?,37-,38+/m0/s1
• InChIKey: VCQGEGFNRQLUQH-IGPHGSPFSA-N
• XLogP: 3.38
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.93
LogP ≤ 5	3.38
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide?

The IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide (CID 59871354) is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide.

What is the SMILES notation for 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide?

The canonical SMILES for 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide is C#CCCCC(O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(CC(=O)N(C)CCN(CC)CC)Cc1ccccc1)C(C#C)C#C.

What is the InChIKey of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide?

The InChIKey is VCQGEGFNRQLUQH-IGPHGSPFSA-N. The full InChI is InChI=1S/C40H58N4O5/c1-7-12-15-24-35(45)38(47)34(28-31-22-18-14-19-23-31)41-40(49)37(32(8-2)9-3)42-39(48)33(27-30-20-16-13-17-21-30)29-36(46)43(6)25-26-44(10-4)11-5/h1-3,13,16-17,20-21,31-35,37-38,45,47H,10-12,14-15,18-19,22-29H2,4-6H3,(H,41,49)(H,42,48)/t33?,34?,35?,37-,38+/m0/s1.

What are the key properties of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide?

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide has a molecular weight of 674.93 g/mol, XLogP of 3.38, 21 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-dihydroxynon-8-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 59871354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).