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

C36H56N4O6S — CID 135735602

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

(2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide (PubChem CID 135735602) has the molecular formula C36H56N4O6S and a molecular weight of 672.93 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide
• PubChem CID: 135735602
• Molecular Formula: C36H56N4O6S
• Molecular Weight: 672.93 g/mol
• Exact Mass: 672.39
• IUPAC Name: (2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]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)CCNCCC
• InChI: InChI=1S/C36H56N4O6S/c1-5-8-11-21-33(41)34(42)32(26-29-19-14-10-15-20-29)39-36(44)31(16-6-2)38-35(43)30(25-28-17-12-9-13-18-28)27-47(45,46)40(4)24-23-37-22-7-3/h1-2,9,12-13,17-18,29-34,37,41-42H,7-8,10-11,14-16,19-27H2,3-4H3,(H,38,43)(H,39,44)/t30-,31-,32-,33-,34+/m0/s1
• InChIKey: XXGKBPNDFDEJIF-PJRHAEEISA-N
• XLogP: 2.60
• TPSA: 148.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.93
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
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-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide?

The IUPAC name of (2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide (CID 135735602) is (2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]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-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide?

The canonical SMILES for (2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]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)CCNCCC.

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

The InChIKey is XXGKBPNDFDEJIF-PJRHAEEISA-N. The full InChI is InChI=1S/C36H56N4O6S/c1-5-8-11-21-33(41)34(42)32(26-29-19-14-10-15-20-29)39-36(44)31(16-6-2)38-35(43)30(25-28-17-12-9-13-18-28)27-47(45,46)40(4)24-23-37-22-7-3/h1-2,9,12-13,17-18,29-34,37,41-42H,7-8,10-11,14-16,19-27H2,3-4H3,(H,38,43)(H,39,44)/t30-,31-,32-,33-,34+/m0/s1.

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

(2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide has a molecular weight of 672.93 g/mol, XLogP of 2.60, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide is sourced from PubChem (CID 135735602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).