3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide

C31H42N4O5 — CID 90730775

About 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide

3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide (PubChem CID 90730775) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
• PubChem CID: 90730775
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
• SMILES: Cc1cc(OC[C@H](C)O)nc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CC(O)C3)c3ccccc3)CC2C1
• InChI: InChI=1S/C31H42N4O5/c1-19-11-28(40-18-20(2)36)32-21(3)29(19)31(39)35-16-24-14-34(15-25(24)17-35)10-9-27(22-7-5-4-6-8-22)33-30(38)23-12-26(37)13-23/h4-8,11,20,23-27,36-37H,9-10,12-18H2,1-3H3,(H,33,38)/t20-,23?,24?,25?,26?,27?/m0/s1
• InChIKey: YRFRQWXADJIDQC-YYSWCAQTSA-N
• XLogP: 2.48
• TPSA: 115.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The IUPAC name of 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide (CID 90730775) is 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide is Cc1cc(OC[C@H](C)O)nc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CC(O)C3)c3ccccc3)CC2C1.

What is the InChIKey of 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The InChIKey is YRFRQWXADJIDQC-YYSWCAQTSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-19-11-28(40-18-20(2)36)32-21(3)29(19)31(39)35-16-24-14-34(15-25(24)17-35)10-9-27(22-7-5-4-6-8-22)33-30(38)23-12-26(37)13-23/h4-8,11,20,23-27,36-37H,9-10,12-18H2,1-3H3,(H,33,38)/t20-,23?,24?,25?,26?,27?/m0/s1.

What are the key properties of 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide has a molecular weight of 550.70 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[3-[5-[6-[(2S)-2-hydroxypropoxy]-2,4-dimethylpyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 90730775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).