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

C42H58N4O5 — CID 59871342

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

2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methylbutanediamide (PubChem CID 59871342) has the molecular formula C42H58N4O5 and a molecular weight of 698.95 g/mol. Its IUPAC name is 2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: 2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methylbutanediamide
• PubChem CID: 59871342
• Molecular Formula: C42H58N4O5
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.44
• IUPAC Name: 2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methylbutanediamide
• SMILES: C#CCCCC(O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)C(CC(=O)N(C)CCN(C)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C42H58N4O5/c1-5-7-11-25-38(47)40(49)37(29-33-21-14-9-15-22-33)44-42(51)36(18-6-2)43-41(50)35(28-32-19-12-8-13-20-32)30-39(48)46(4)27-26-45(3)31-34-23-16-10-17-24-34/h1-2,8,10,12-13,16-17,19-20,23-24,33,35-38,40,47,49H,7,9,11,14-15,18,21-22,25-31H2,3-4H3,(H,43,50)(H,44,51)/t35?,36-,37?,38?,40+/m0/s1
• InChIKey: FJLXBLPCGOUAIR-SOQZAVPXSA-N
• XLogP: 4.31
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	4.31
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'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methylbutanediamide?

The IUPAC name of 2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methylbutanediamide (CID 59871342) is 2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methylbutanediamide.

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

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

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

The InChIKey is FJLXBLPCGOUAIR-SOQZAVPXSA-N. The full InChI is InChI=1S/C42H58N4O5/c1-5-7-11-25-38(47)40(49)37(29-33-21-14-9-15-22-33)44-42(51)36(18-6-2)43-41(50)35(28-32-19-12-8-13-20-32)30-39(48)46(4)27-26-45(3)31-34-23-16-10-17-24-34/h1-2,8,10,12-13,16-17,19-20,23-24,33,35-38,40,47,49H,7,9,11,14-15,18,21-22,25-31H2,3-4H3,(H,43,50)(H,44,51)/t35?,36-,37?,38?,40+/m0/s1.

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

2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methylbutanediamide has a molecular weight of 698.95 g/mol, XLogP of 4.31, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methylbutanediamide is sourced from PubChem (CID 59871342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).