(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide

C31H36N4O2S — CID 25309081

About (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide

(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 25309081) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
• PubChem CID: 25309081
• Molecular Formula: C31H36N4O2S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.26
• IUPAC Name: (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
• SMILES: CN(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C31H36N4O2S/c1-34(2)25-16-14-22(15-17-25)30(31(37)33-24-9-4-3-5-10-24)35(21-26-11-8-18-38-26)29(36)19-23-20-32-28-13-7-6-12-27(23)28/h6-8,11-18,20,24,30,32H,3-5,9-10,19,21H2,1-2H3,(H,33,37)/t30-/m1/s1
• InChIKey: PUNICJYQZWKMMI-SSEXGKCCSA-N
• XLogP: 6.06
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide (CID 25309081) is (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide is CN(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide?

The InChIKey is PUNICJYQZWKMMI-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-34(2)25-16-14-22(15-17-25)30(31(37)33-24-9-4-3-5-10-24)35(21-26-11-8-18-38-26)29(36)19-23-20-32-28-13-7-6-12-27(23)28/h6-8,11-18,20,24,30,32H,3-5,9-10,19,21H2,1-2H3,(H,33,37)/t30-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide?

(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 528.72 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 25309081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).