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

C40H59N3O6S — CID 59968519

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

(2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide (PubChem CID 59968519) has the molecular formula C40H59N3O6S and a molecular weight of 709.99 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]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-[2-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
• PubChem CID: 59968519
• Molecular Formula: C40H59N3O6S
• Molecular Weight: 709.99 g/mol
• Exact Mass: 709.41
• IUPAC Name: (2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]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)CCN(CC)Cc1ccccc1)C(=O)NC(CC1CCCCC1)[C@@H](O)C(O)CC(C)C
• InChI: InChI=1S/C40H59N3O6S/c1-5-16-35(40(47)42-36(27-32-19-12-8-13-20-32)38(45)37(44)25-30(3)4)41-39(46)34(26-31-17-10-7-11-18-31)29-50(48,49)24-23-43(6-2)28-33-21-14-9-15-22-33/h1,7,9-11,14-15,17-18,21-22,30,32,34-38,44-45H,6,8,12-13,16,19-20,23-29H2,2-4H3,(H,41,46)(H,42,47)/t34?,35-,36?,37?,38+/m0/s1
• InChIKey: URFZFSKOVTUDBM-NUXSVTMOSA-N
• XLogP: 4.51
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.99
LogP ≤ 5	4.51
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-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]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-[2-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide (CID 59968519) is (2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]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-[2-[benzyl(ethyl)amino]ethylsulfonyl]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-[2-[benzyl(ethyl)amino]ethylsulfonyl]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)CCN(CC)Cc1ccccc1)C(=O)NC(CC1CCCCC1)[C@@H](O)C(O)CC(C)C.

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

The InChIKey is URFZFSKOVTUDBM-NUXSVTMOSA-N. The full InChI is InChI=1S/C40H59N3O6S/c1-5-16-35(40(47)42-36(27-32-19-12-8-13-20-32)38(45)37(44)25-30(3)4)41-39(46)34(26-31-17-10-7-11-18-31)29-50(48,49)24-23-43(6-2)28-33-21-14-9-15-22-33/h1,7,9-11,14-15,17-18,21-22,30,32,34-38,44-45H,6,8,12-13,16,19-20,23-29H2,2-4H3,(H,41,46)(H,42,47)/t34?,35-,36?,37?,38+/m0/s1.

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

(2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide has a molecular weight of 709.99 g/mol, XLogP of 4.51, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide is sourced from PubChem (CID 59968519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).