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

C31H31FN4O5 — CID 68963525

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

N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 68963525) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
• PubChem CID: 68963525
• Molecular Formula: C31H31FN4O5
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.23
• IUPAC Name: N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
• SMILES: CN(C)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC3[C@H]2C(=O)CN3C(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C31H31FN4O5/c1-34(2)23-10-8-20(9-11-23)29(39)33-25(16-19-6-12-24(37)13-7-19)31(41)35-15-14-26-28(35)27(38)18-36(26)30(40)21-4-3-5-22(32)17-21/h3-13,17,25-26,28,37H,14-16,18H2,1-2H3,(H,33,39)/t25-,26?,28-/m0/s1
• InChIKey: ADEFSEVQVCTPQL-ZEJIAQGSSA-N
• XLogP: 2.63
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide (CID 68963525) is N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide.

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

The canonical SMILES for N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC3[C@H]2C(=O)CN3C(=O)c2cccc(F)c2)cc1.

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

The InChIKey is ADEFSEVQVCTPQL-ZEJIAQGSSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-34(2)23-10-8-20(9-11-23)29(39)33-25(16-19-6-12-24(37)13-7-19)31(41)35-15-14-26-28(35)27(38)18-36(26)30(40)21-4-3-5-22(32)17-21/h3-13,17,25-26,28,37H,14-16,18H2,1-2H3,(H,33,39)/t25-,26?,28-/m0/s1.

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

N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 558.61 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6aS)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 68963525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).