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

C37H52N4O5 — CID 59871367

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

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide (PubChem CID 59871367) has the molecular formula C37H52N4O5 and a molecular weight of 632.85 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide
• PubChem CID: 59871367
• Molecular Formula: C37H52N4O5
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.39
• IUPAC Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide
• SMILES: C#CCC(O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)C#C
• InChI: InChI=1S/C37H52N4O5/c1-7-17-32(42)35(44)31(25-28-20-15-12-16-21-28)38-37(46)34(29(8-2)9-3)39-36(45)30(24-27-18-13-11-14-19-27)26-33(43)41(6)23-22-40(5)10-4/h1-3,11,13-14,18-19,28-32,34-35,42,44H,10,12,15-17,20-26H2,4-6H3,(H,38,46)(H,39,45)/t30?,31?,32?,34-,35+/m0/s1
• InChIKey: LRVJDQYRNHBADF-HCYWYUERSA-N
• XLogP: 2.21
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	2.21
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 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide?

The IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide (CID 59871367) is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide.

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

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

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

The InChIKey is LRVJDQYRNHBADF-HCYWYUERSA-N. The full InChI is InChI=1S/C37H52N4O5/c1-7-17-32(42)35(44)31(25-28-20-15-12-16-21-28)38-37(46)34(29(8-2)9-3)39-36(45)30(24-27-18-13-11-14-19-27)26-33(43)41(6)23-22-40(5)10-4/h1-3,11,13-14,18-19,28-32,34-35,42,44H,10,12,15-17,20-26H2,4-6H3,(H,38,46)(H,39,45)/t30?,31?,32?,34-,35+/m0/s1.

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

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide has a molecular weight of 632.85 g/mol, XLogP of 2.21, 18 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-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 59871367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).