1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea

C33H48N8O5 — CID 506168

About 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea

1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea (PubChem CID 506168) has the molecular formula C33H48N8O5 and a molecular weight of 636.80 g/mol. Its IUPAC name is 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea
• PubChem CID: 506168
• Molecular Formula: C33H48N8O5
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.37
• IUPAC Name: 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C(C1CCC1)C(=O)N2C(=O)C1CC1)C(C)C)C(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C33H48N8O5/c1-19(2)25(30(44)38-15-17-39(18-16-38)32-34-12-6-13-35-32)36-33(46)37-26(20(3)4)31(45)40-14-11-23-27(40)24(21-7-5-8-21)29(43)41(23)28(42)22-9-10-22/h6,12-13,19-27H,5,7-11,14-18H2,1-4H3,(H2,36,37,46)/t23-,24?,25-,26-,27-/m0/s1
• InChIKey: BLEFHXCUEJEGNC-LQKXBMCVSA-N
• XLogP: 1.64
• TPSA: 148.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea?

The IUPAC name of 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea (CID 506168) is 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea?

The canonical SMILES for 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C(C1CCC1)C(=O)N2C(=O)C1CC1)C(C)C)C(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea?

The InChIKey is BLEFHXCUEJEGNC-LQKXBMCVSA-N. The full InChI is InChI=1S/C33H48N8O5/c1-19(2)25(30(44)38-15-17-39(18-16-38)32-34-12-6-13-35-32)36-33(46)37-26(20(3)4)31(45)40-14-11-23-27(40)24(21-7-5-8-21)29(43)41(23)28(42)22-9-10-22/h6,12-13,19-27H,5,7-11,14-18H2,1-4H3,(H2,36,37,46)/t23-,24?,25-,26-,27-/m0/s1.

What are the key properties of 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea?

1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea has a molecular weight of 636.80 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea is sourced from PubChem (CID 506168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).