(2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide

C37H58N4O6S — CID 10129459

About (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide

(2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide (PubChem CID 10129459) has the molecular formula C37H58N4O6S and a molecular weight of 686.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide
• PubChem CID: 10129459
• Molecular Formula: C37H58N4O6S
• Molecular Weight: 686.96 g/mol
• Exact Mass: 686.41
• IUPAC Name: (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide
• SMILES: C#CCCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCN(CC)CC
• InChI: InChI=1S/C37H58N4O6S/c1-6-10-13-23-34(42)35(43)33(27-30-21-16-12-17-22-30)39-37(45)32(18-7-2)38-36(44)31(26-29-19-14-11-15-20-29)28-48(46,47)40(5)24-25-41(8-3)9-4/h1-2,11,14-15,19-20,30-35,42-43H,8-10,12-13,16-18,21-28H2,3-5H3,(H,38,44)(H,39,45)/t31-,32+,33+,34+,35-/m1/s1
• InChIKey: UEBPCWMOBKAGAW-CZBYKCICSA-N
• XLogP: 2.94
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.96
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide?

The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide (CID 10129459) is (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide?

The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide is C#CCCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCN(CC)CC.

What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide?

The InChIKey is UEBPCWMOBKAGAW-CZBYKCICSA-N. The full InChI is InChI=1S/C37H58N4O6S/c1-6-10-13-23-34(42)35(43)33(27-30-21-16-12-17-22-30)39-37(45)32(18-7-2)38-36(44)31(26-29-19-14-11-15-20-29)28-48(46,47)40(5)24-25-41(8-3)9-4/h1-2,11,14-15,19-20,30-35,42-43H,8-10,12-13,16-18,21-28H2,3-5H3,(H,38,44)(H,39,45)/t31-,32+,33+,34+,35-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide?

(2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide has a molecular weight of 686.96 g/mol, XLogP of 2.94, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide is sourced from PubChem (CID 10129459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).