[1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate

C30H37N5O5 — CID 68892295

About [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate

[1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate (PubChem CID 68892295) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate
• PubChem CID: 68892295
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N1CCC2C1C(=O)CN2OC(=O)Nc1ccccc1
• InChI: InChI=1S/C30H37N5O5/c1-20(2)18-24(32-28(37)21-10-12-23(13-11-21)33-15-6-7-16-33)29(38)34-17-14-25-27(34)26(36)19-35(25)40-30(39)31-22-8-4-3-5-9-22/h3-5,8-13,20,24-25,27H,6-7,14-19H2,1-2H3,(H,31,39)(H,32,37)
• InChIKey: XIXZAKOYWLPMOP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate?

The IUPAC name of [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate (CID 68892295) is [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate.

What is the SMILES notation for [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate?

The canonical SMILES for [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate is CC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N1CCC2C1C(=O)CN2OC(=O)Nc1ccccc1.

What is the InChIKey of [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate?

The InChIKey is XIXZAKOYWLPMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-20(2)18-24(32-28(37)21-10-12-23(13-11-21)33-15-6-7-16-33)29(38)34-17-14-25-27(34)26(36)19-35(25)40-30(39)31-22-8-4-3-5-9-22/h3-5,8-13,20,24-25,27H,6-7,14-19H2,1-2H3,(H,31,39)(H,32,37).

What are the key properties of [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate?

[1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate has a molecular weight of 547.66 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] N-phenylcarbamate is sourced from PubChem (CID 68892295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).