(2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide

C36H56N4O6S — CID 59118932

About (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-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-dihydroxyoct-7-yn-2-yl]pent-4-ynamide (PubChem CID 59118932) has the molecular formula C36H56N4O6S and a molecular weight of 672.93 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-dihydroxyoct-7-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-dihydroxyoct-7-yn-2-yl]pent-4-ynamide
• PubChem CID: 59118932
• Molecular Formula: C36H56N4O6S
• Molecular Weight: 672.93 g/mol
• Exact Mass: 672.39
• IUPAC Name: (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide
• SMILES: C#CCC[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/C36H56N4O6S/c1-6-10-22-33(41)34(42)32(26-29-20-15-12-16-21-29)38-36(44)31(17-7-2)37-35(43)30(25-28-18-13-11-14-19-28)27-47(45,46)39(5)23-24-40(8-3)9-4/h1-2,11,13-14,18-19,29-34,41-42H,8-10,12,15-17,20-27H2,3-5H3,(H,37,43)(H,38,44)/t30-,31+,32+,33+,34-/m1/s1
• InChIKey: UUTXVNMBMKYZGV-ZJKZPDEISA-N
• XLogP: 2.55
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.93
LogP ≤ 5	2.55
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-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-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-dihydroxyoct-7-yn-2-yl]pent-4-ynamide (CID 59118932) is (2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-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-dihydroxyoct-7-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-dihydroxyoct-7-yn-2-yl]pent-4-ynamide is C#CCC[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-dihydroxyoct-7-yn-2-yl]pent-4-ynamide?

The InChIKey is UUTXVNMBMKYZGV-ZJKZPDEISA-N. The full InChI is InChI=1S/C36H56N4O6S/c1-6-10-22-33(41)34(42)32(26-29-20-15-12-16-21-29)38-36(44)31(17-7-2)37-35(43)30(25-28-18-13-11-14-19-28)27-47(45,46)39(5)23-24-40(8-3)9-4/h1-2,11,13-14,18-19,29-34,41-42H,8-10,12,15-17,20-27H2,3-5H3,(H,37,43)(H,38,44)/t30-,31+,32+,33+,34-/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-dihydroxyoct-7-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-dihydroxyoct-7-yn-2-yl]pent-4-ynamide has a molecular weight of 672.93 g/mol, XLogP of 2.55, 21 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-dihydroxyoct-7-yn-2-yl]pent-4-ynamide is sourced from PubChem (CID 59118932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).