(2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide

C28H35N3O2S — CID 25310857

About (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide

(2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 25310857) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide
• PubChem CID: 25310857
• Molecular Formula: C28H35N3O2S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.24
• IUPAC Name: (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide
• SMILES: Cc1cccc(CCN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccn2C)c1
• InChI: InChI=1S/C28H35N3O2S/c1-21-9-6-10-22(19-21)15-17-31(26(32)20-24-13-8-18-34-24)27(25-14-7-16-30(25)2)28(33)29-23-11-4-3-5-12-23/h6-10,13-14,16,18-19,23,27H,3-5,11-12,15,17,20H2,1-2H3,(H,29,33)/t27-/m0/s1
• InChIKey: RHTZFDLKAYKNLB-MHZLTWQESA-N
• XLogP: 5.20
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide (CID 25310857) is (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide is Cc1cccc(CCN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccn2C)c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide?

The InChIKey is RHTZFDLKAYKNLB-MHZLTWQESA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-21-9-6-10-22(19-21)15-17-31(26(32)20-24-13-8-18-34-24)27(25-14-7-16-30(25)2)28(33)29-23-11-4-3-5-12-23/h6-10,13-14,16,18-19,23,27H,3-5,11-12,15,17,20H2,1-2H3,(H,29,33)/t27-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide?

(2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 477.67 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 25310857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).