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

C36H58N4O7S — CID 15279659

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

(2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide (PubChem CID 15279659) has the molecular formula C36H58N4O7S and a molecular weight of 690.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
• PubChem CID: 15279659
• Molecular Formula: C36H58N4O7S
• Molecular Weight: 690.95 g/mol
• Exact Mass: 690.40
• IUPAC Name: (2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
• SMILES: C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCN1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
• InChI: InChI=1S/C36H58N4O7S/c1-5-12-31(36(44)38-32(25-29-15-10-7-11-16-29)34(42)33(41)23-27(2)3)37-35(43)30(24-28-13-8-6-9-14-28)26-48(45,46)39(4)17-18-40-19-21-47-22-20-40/h1,6,8-9,13-14,27,29-34,41-42H,7,10-12,15-26H2,2-4H3,(H,37,43)(H,38,44)/t30-,31+,32+,33+,34-/m1/s1
• InChIKey: RGIFMANHMRVZRJ-ZJKZPDEISA-N
• XLogP: 2.17
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.95
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide (CID 15279659) is (2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide is C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCN1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.

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

The InChIKey is RGIFMANHMRVZRJ-ZJKZPDEISA-N. The full InChI is InChI=1S/C36H58N4O7S/c1-5-12-31(36(44)38-32(25-29-15-10-7-11-16-29)34(42)33(41)23-27(2)3)37-35(43)30(24-28-13-8-6-9-14-28)26-48(45,46)39(4)17-18-40-19-21-47-22-20-40/h1,6,8-9,13-14,27,29-34,41-42H,7,10-12,15-26H2,2-4H3,(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-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide?

(2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide has a molecular weight of 690.95 g/mol, XLogP of 2.17, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide is sourced from PubChem (CID 15279659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).