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

C30H28BrN3O5 — CID 68961224

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

N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide (PubChem CID 68961224) has the molecular formula C30H28BrN3O5 and a molecular weight of 590.47 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• PubChem CID: 68961224
• Molecular Formula: C30H28BrN3O5
• Molecular Weight: 590.47 g/mol
• Exact Mass: 589.12
• IUPAC Name: N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• SMILES: Cc1cccc(C(=O)N2CC(=O)[C@@H]3C2CCN3C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cccc(Br)c2)c1
• InChI: InChI=1S/C30H28BrN3O5/c1-18-4-2-6-21(14-18)29(38)34-17-26(36)27-25(34)12-13-33(27)30(39)24(15-19-8-10-23(35)11-9-19)32-28(37)20-5-3-7-22(31)16-20/h2-11,14,16,24-25,27,35H,12-13,15,17H2,1H3,(H,32,37)/t24-,25?,27-/m0/s1
• InChIKey: ZDVNRKVNNAQJDR-OYLCDDCGSA-N
• XLogP: 3.50
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide (CID 68961224) is N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

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

The canonical SMILES for N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide is Cc1cccc(C(=O)N2CC(=O)[C@@H]3C2CCN3C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cccc(Br)c2)c1.

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

The InChIKey is ZDVNRKVNNAQJDR-OYLCDDCGSA-N. The full InChI is InChI=1S/C30H28BrN3O5/c1-18-4-2-6-21(14-18)29(38)34-17-26(36)27-25(34)12-13-33(27)30(39)24(15-19-8-10-23(35)11-9-19)32-28(37)20-5-3-7-22(31)16-20/h2-11,14,16,24-25,27,35H,12-13,15,17H2,1H3,(H,32,37)/t24-,25?,27-/m0/s1.

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

N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide has a molecular weight of 590.47 g/mol, XLogP of 3.50, 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-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide is sourced from PubChem (CID 68961224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).