phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C30H36N4O6 — CID 68893172

About phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 68893172) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

• Compound Name: phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
• PubChem CID: 68893172
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)Oc1ccccc1
• InChI: InChI=1S/C30H36N4O6/c1-20(2)18-24(31-28(36)21-8-10-22(11-9-21)32-14-16-39-17-15-32)29(37)33-13-12-25-27(33)26(35)19-34(25)30(38)40-23-6-4-3-5-7-23/h3-11,20,24-25,27H,12-19H2,1-2H3,(H,31,36)
• InChIKey: WCSCAHVYHUNDCO-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?

The IUPAC name of phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 68893172) is phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

What is the SMILES notation for phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?

The canonical SMILES for phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)Oc1ccccc1.

What is the InChIKey of phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?

The InChIKey is WCSCAHVYHUNDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-20(2)18-24(31-28(36)21-8-10-22(11-9-21)32-14-16-39-17-15-32)29(37)33-13-12-25-27(33)26(35)19-34(25)30(38)40-23-6-4-3-5-7-23/h3-11,20,24-25,27H,12-19H2,1-2H3,(H,31,36).

What are the key properties of phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?

phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 68893172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).