N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide

C33H35N3O5 — CID 68965262

About N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide (PubChem CID 68965262) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide
• PubChem CID: 68965262
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC3[C@H]2C(=O)CN3C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C33H35N3O5/c1-33(2,3)24-13-11-22(12-14-24)30(39)34-26(19-21-9-15-25(37)16-10-21)32(41)35-18-17-27-29(35)28(38)20-36(27)31(40)23-7-5-4-6-8-23/h4-16,26-27,29,37H,17-20H2,1-3H3,(H,34,39)/t26-,27?,29-/m0/s1
• InChIKey: KOTNKIUDXJCIGL-QGWOSTIUSA-N
• XLogP: 3.73
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide?

The IUPAC name of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide (CID 68965262) is N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide?

The canonical SMILES for N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC3[C@H]2C(=O)CN3C(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide?

The InChIKey is KOTNKIUDXJCIGL-QGWOSTIUSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-33(2,3)24-13-11-22(12-14-24)30(39)34-26(19-21-9-15-25(37)16-10-21)32(41)35-18-17-27-29(35)28(38)20-36(27)31(40)23-7-5-4-6-8-23/h4-16,26-27,29,37H,17-20H2,1-3H3,(H,34,39)/t26-,27?,29-/m0/s1.

What are the key properties of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide?

N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide has a molecular weight of 553.66 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 68965262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).