N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide

C30H37N5O4 — CID 69018783

About N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide

N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide (PubChem CID 69018783) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide
• PubChem CID: 69018783
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1
• InChI: InChI=1S/C30H37N5O4/c1-20(2)18-24(32-28(37)21-8-10-23(11-9-21)33-16-13-31-14-17-33)30(39)34-15-12-25-27(34)26(36)19-35(25)29(38)22-6-4-3-5-7-22/h3-11,20,24-25,27,31H,12-19H2,1-2H3,(H,32,37)/t24-,25?,27?/m0/s1
• InChIKey: LKHVVBFYQRADGY-STNDURKZSA-N
• XLogP: 1.94
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide?

The IUPAC name of N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide (CID 69018783) is N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide.

What is the SMILES notation for N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide?

The canonical SMILES for N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide is CC(C)C[C@H](NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1.

What is the InChIKey of N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide?

The InChIKey is LKHVVBFYQRADGY-STNDURKZSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-20(2)18-24(32-28(37)21-8-10-23(11-9-21)33-16-13-31-14-17-33)30(39)34-15-12-25-27(34)26(36)19-35(25)29(38)22-6-4-3-5-7-22/h3-11,20,24-25,27,31H,12-19H2,1-2H3,(H,32,37)/t24-,25?,27?/m0/s1.

What are the key properties of N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide?

N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide has a molecular weight of 531.66 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 69018783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).