N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide

C34H32N4O6S — CID 90745376

About N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide

N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide (PubChem CID 90745376) has the molecular formula C34H32N4O6S and a molecular weight of 624.72 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide
• PubChem CID: 90745376
• Molecular Formula: C34H32N4O6S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.20
• IUPAC Name: N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide
• SMILES: O=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C34H32N4O6S/c39-28-15-9-23(10-16-28)20-29(36-33(41)26-13-11-25(12-14-26)24-6-2-1-3-7-24)34(42)37-19-17-30-32(37)31(40)21-38(30)45(43,44)22-27-8-4-5-18-35-27/h1-16,18,29-30,32,39H,17,19-22H2,(H,36,41)
• InChIKey: RTWUITBDHQXIHI-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide?

The IUPAC name of N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide (CID 90745376) is N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide?

The canonical SMILES for N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide is O=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide?

The InChIKey is RTWUITBDHQXIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O6S/c39-28-15-9-23(10-16-28)20-29(36-33(41)26-13-11-25(12-14-26)24-6-2-1-3-7-24)34(42)37-19-17-30-32(37)31(40)21-38(30)45(43,44)22-27-8-4-5-18-35-27/h1-16,18,29-30,32,39H,17,19-22H2,(H,36,41).

What are the key properties of N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide?

N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide has a molecular weight of 624.72 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 90745376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).