2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

C29H27N3O6 — CID 154484030

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

2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 154484030) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
• PubChem CID: 154484030
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: 2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
• SMILES: NC(=O)c1ccccc1[C@H](Cc1ccc(O)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccc(O)cc1
• InChI: InChI=1S/C29H27N3O6/c30-27(36)22-4-2-1-3-21(22)23(15-17-5-9-19(33)10-6-17)29(38)31-14-13-24-26(31)25(35)16-32(24)28(37)18-7-11-20(34)12-8-18/h1-12,23-24,26,33-34H,13-16H2,(H2,30,36)/t23-,24?,26?/m0/s1
• InChIKey: VNRXBXZOWMREJD-JHUWLELGSA-N
• XLogP: 2.22
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (CID 154484030) is 2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.

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

The canonical SMILES for 2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is NC(=O)c1ccccc1[C@H](Cc1ccc(O)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccc(O)cc1.

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

The InChIKey is VNRXBXZOWMREJD-JHUWLELGSA-N. The full InChI is InChI=1S/C29H27N3O6/c30-27(36)22-4-2-1-3-21(22)23(15-17-5-9-19(33)10-6-17)29(38)31-14-13-24-26(31)25(35)16-32(24)28(37)18-7-11-20(34)12-8-18/h1-12,23-24,26,33-34H,13-16H2,(H2,30,36)/t23-,24?,26?/m0/s1.

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

2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 513.55 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[4-(4-hydroxybenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 154484030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).