N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide

C28H29N3O2S — CID 40581051

About N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 40581051) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 40581051
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C28H29N3O2S/c1-28(2,3)30-26(32)25(24-15-10-18-34-24)31(19-20-11-6-4-7-12-20)27(33)23-17-16-22(29-23)21-13-8-5-9-14-21/h4-18,25,29H,19H2,1-3H3,(H,30,32)/t25-/m1/s1
• InChIKey: RNBFHCKZYUJYQA-RUZDIDTESA-N
• XLogP: 6.04
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 40581051) is N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide is CC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1.

What is the InChIKey of N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The InChIKey is RNBFHCKZYUJYQA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-28(2,3)30-26(32)25(24-15-10-18-34-24)31(19-20-11-6-4-7-12-20)27(33)23-17-16-22(29-23)21-13-8-5-9-14-21/h4-18,25,29H,19H2,1-3H3,(H,30,32)/t25-/m1/s1.

What are the key properties of N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide?

N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 40581051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).