(2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide

C33H54N4O6S — CID 59932784

About (2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide

(2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide (PubChem CID 59932784) has the molecular formula C33H54N4O6S and a molecular weight of 634.88 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
• PubChem CID: 59932784
• Molecular Formula: C33H54N4O6S
• Molecular Weight: 634.88 g/mol
• Exact Mass: 634.38
• IUPAC Name: (2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
• SMILES: C#CC[C@H](NC(=O)C(Cc1ccccc1)CS(=O)(=O)N(C)CCNC)C(=O)NC(CC1CCCCC1)[C@@H](O)C(O)CC(C)C
• InChI: InChI=1S/C33H54N4O6S/c1-6-13-28(33(41)36-29(22-26-16-11-8-12-17-26)31(39)30(38)20-24(2)3)35-32(40)27(21-25-14-9-7-10-15-25)23-44(42,43)37(5)19-18-34-4/h1,7,9-10,14-15,24,26-31,34,38-39H,8,11-13,16-23H2,2-5H3,(H,35,40)(H,36,41)/t27?,28-,29?,30?,31+/m0/s1
• InChIKey: FGLXPFXKRLWBLI-LRRYJOBMSA-N
• XLogP: 2.06
• TPSA: 148.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.88
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
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-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide?

The IUPAC name of (2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide (CID 59932784) is (2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide.

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

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

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

The InChIKey is FGLXPFXKRLWBLI-LRRYJOBMSA-N. The full InChI is InChI=1S/C33H54N4O6S/c1-6-13-28(33(41)36-29(22-26-16-11-8-12-17-26)31(39)30(38)20-24(2)3)35-32(40)27(21-25-14-9-7-10-15-25)23-44(42,43)37(5)19-18-34-4/h1,7,9-10,14-15,24,26-31,34,38-39H,8,11-13,16-23H2,2-5H3,(H,35,40)(H,36,41)/t27?,28-,29?,30?,31+/m0/s1.

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

(2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide has a molecular weight of 634.88 g/mol, XLogP of 2.06, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide is sourced from PubChem (CID 59932784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).