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

C28H39N5O5 — CID 68889994

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

N-[4-methyl-1-oxo-1-[6-oxo-4-(oxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-piperazin-1-ylbenzamide (PubChem CID 68889994) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(oxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-piperazin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(oxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-piperazin-1-ylbenzamide
• PubChem CID: 68889994
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(oxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-piperazin-1-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1CCCO1
• InChI: InChI=1S/C28H39N5O5/c1-18(2)16-21(30-26(35)19-5-7-20(8-6-19)31-13-10-29-11-14-31)27(36)32-12-9-22-25(32)23(34)17-33(22)28(37)24-4-3-15-38-24/h5-8,18,21-22,24-25,29H,3-4,9-17H2,1-2H3,(H,30,35)
• InChIKey: CBTNONOIGABYAT-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(oxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-piperazin-1-ylbenzamide (CID 68889994) is N-[4-methyl-1-oxo-1-[6-oxo-4-(oxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-piperazin-1-ylbenzamide.

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

The canonical SMILES for N-[4-methyl-1-oxo-1-[6-oxo-4-(oxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-piperazin-1-ylbenzamide is CC(C)CC(NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1CCCO1.

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

The InChIKey is CBTNONOIGABYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-18(2)16-21(30-26(35)19-5-7-20(8-6-19)31-13-10-29-11-14-31)27(36)32-12-9-22-25(32)23(34)17-33(22)28(37)24-4-3-15-38-24/h5-8,18,21-22,24-25,29H,3-4,9-17H2,1-2H3,(H,30,35).

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

N-[4-methyl-1-oxo-1-[6-oxo-4-(oxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-piperazin-1-ylbenzamide has a molecular weight of 525.65 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[6-oxo-4-(oxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 68889994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).