2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide

C37H55N5O5S — CID 59965960

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

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide (PubChem CID 59965960) has the molecular formula C37H55N5O5S and a molecular weight of 681.94 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide
• PubChem CID: 59965960
• Molecular Formula: C37H55N5O5S
• Molecular Weight: 681.94 g/mol
• Exact Mass: 681.39
• IUPAC Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide
• SMILES: C#CCC(O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(=O)N(C)CCN(CC)CC)Cc1ccccc1
• InChI: InChI=1S/C37H55N5O5S/c1-5-14-33(43)35(45)31(22-28-17-12-9-13-18-28)39-37(47)32(24-30-25-48-26-38-30)40-36(46)29(21-27-15-10-8-11-16-27)23-34(44)41(4)19-20-42(6-2)7-3/h1,8,10-11,15-16,25-26,28-29,31-33,35,43,45H,6-7,9,12-14,17-24H2,2-4H3,(H,39,47)(H,40,46)/t29?,31?,32-,33?,35+/m0/s1
• InChIKey: BCMLWDOOQASKHY-AESGQBHJSA-N
• XLogP: 3.42
• TPSA: 135.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.94
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide?

The IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide (CID 59965960) is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)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]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide?

The canonical SMILES for 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide is C#CCC(O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(=O)N(C)CCN(CC)CC)Cc1ccccc1.

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

The InChIKey is BCMLWDOOQASKHY-AESGQBHJSA-N. The full InChI is InChI=1S/C37H55N5O5S/c1-5-14-33(43)35(45)31(22-28-17-12-9-13-18-28)39-37(47)32(24-30-25-48-26-38-30)40-36(46)29(21-27-15-10-8-11-16-27)23-34(44)41(4)19-20-42(6-2)7-3/h1,8,10-11,15-16,25-26,28-29,31-33,35,43,45H,6-7,9,12-14,17-24H2,2-4H3,(H,39,47)(H,40,46)/t29?,31?,32-,33?,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]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide?

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide has a molecular weight of 681.94 g/mol, XLogP of 3.42, 20 rotatable bonds, 4 hydrogen bond donors, and 8 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]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 59965960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).