(2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide

C39H54N4O6S — CID 10175677

About (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide

(2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide (PubChem CID 10175677) has the molecular formula C39H54N4O6S and a molecular weight of 706.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide
• PubChem CID: 10175677
• Molecular Formula: C39H54N4O6S
• Molecular Weight: 706.95 g/mol
• Exact Mass: 706.38
• IUPAC Name: (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide
• SMILES: C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCN(C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C
• InChI: InChI=1S/C39H54N4O6S/c1-5-16-34(39(47)41-35(37(45)36(44)17-6-2)27-31-20-12-8-13-21-31)40-38(46)33(26-30-18-10-7-11-19-30)29-50(48,49)43(4)25-24-42(3)28-32-22-14-9-15-23-32/h1-2,7,9-11,14-15,18-19,22-23,31,33-37,44-45H,8,12-13,16-17,20-21,24-29H2,3-4H3,(H,40,46)(H,41,47)/t33-,34+,35+,36+,37-/m1/s1
• InChIKey: AATOWVZOPGZCHA-HSVGTTOUSA-N
• XLogP: 2.95
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.95
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide?

The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide (CID 10175677) is (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide?

The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide is C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCN(C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.

What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide?

The InChIKey is AATOWVZOPGZCHA-HSVGTTOUSA-N. The full InChI is InChI=1S/C39H54N4O6S/c1-5-16-34(39(47)41-35(37(45)36(44)17-6-2)27-31-20-12-8-13-21-31)40-38(46)33(26-30-18-10-7-11-19-30)29-50(48,49)43(4)25-24-42(3)28-32-22-14-9-15-23-32/h1-2,7,9-11,14-15,18-19,22-23,31,33-37,44-45H,8,12-13,16-17,20-21,24-29H2,3-4H3,(H,40,46)(H,41,47)/t33-,34+,35+,36+,37-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide?

(2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide has a molecular weight of 706.95 g/mol, XLogP of 2.95, 20 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-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide is sourced from PubChem (CID 10175677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).