N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide

C28H40N4O4S — CID 68512249

About N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide

N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide (PubChem CID 68512249) has the molecular formula C28H40N4O4S and a molecular weight of 528.72 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
• PubChem CID: 68512249
• Molecular Formula: C28H40N4O4S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.28
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
• SMILES: CS[C@H]1CN(C(=O)C(CC(C)C)NC(=O)c2ccc(N3CCN(C4CCC4)CC3)cc2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C28H40N4O4S/c1-18(2)15-22(28(35)32-16-24(37-3)26-25(32)23(33)17-36-26)29-27(34)19-7-9-21(10-8-19)31-13-11-30(12-14-31)20-5-4-6-20/h7-10,18,20,22,24-26H,4-6,11-17H2,1-3H3,(H,29,34)/t22?,24-,25+,26+/m0/s1
• InChIKey: AUSYXOKWKRLBIP-MJOHWXICSA-N
• XLogP: 2.42
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide?

The IUPAC name of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide (CID 68512249) is N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide is CS[C@H]1CN(C(=O)C(CC(C)C)NC(=O)c2ccc(N3CCN(C4CCC4)CC3)cc2)[C@@H]2C(=O)CO[C@H]12.

What is the InChIKey of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide?

The InChIKey is AUSYXOKWKRLBIP-MJOHWXICSA-N. The full InChI is InChI=1S/C28H40N4O4S/c1-18(2)15-22(28(35)32-16-24(37-3)26-25(32)23(33)17-36-26)29-27(34)19-7-9-21(10-8-19)31-13-11-30(12-14-31)20-5-4-6-20/h7-10,18,20,22,24-26H,4-6,11-17H2,1-3H3,(H,29,34)/t22?,24-,25+,26+/m0/s1.

What are the key properties of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide?

N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide has a molecular weight of 528.72 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68512249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).