N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide

C29H42N4O5 — CID 68508682

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

N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide (PubChem CID 68508682) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
• PubChem CID: 68508682
• Molecular Formula: C29H42N4O5
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.32
• IUPAC Name: N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
• SMILES: CO[C@@H]1CN(C(=O)C(CC(C)(C)C)NC(=O)c2ccc(N3CCN(C4CCC4)CC3)cc2)[C@@H]2C(=O)CO[C@@H]21
• InChI: InChI=1S/C29H42N4O5/c1-29(2,3)16-22(28(36)33-17-24(37-4)26-25(33)23(34)18-38-26)30-27(35)19-8-10-21(11-9-19)32-14-12-31(13-15-32)20-6-5-7-20/h8-11,20,22,24-26H,5-7,12-18H2,1-4H3,(H,30,35)/t22?,24-,25-,26-/m1/s1
• InChIKey: MWEISHKNMLMTSO-FKCSXRDPSA-N
• XLogP: 2.09
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide (CID 68508682) is N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide is CO[C@@H]1CN(C(=O)C(CC(C)(C)C)NC(=O)c2ccc(N3CCN(C4CCC4)CC3)cc2)[C@@H]2C(=O)CO[C@@H]21.

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

The InChIKey is MWEISHKNMLMTSO-FKCSXRDPSA-N. The full InChI is InChI=1S/C29H42N4O5/c1-29(2,3)16-22(28(36)33-17-24(37-4)26-25(33)23(34)18-38-26)30-27(35)19-8-10-21(11-9-19)32-14-12-31(13-15-32)20-6-5-7-20/h8-11,20,22,24-26H,5-7,12-18H2,1-4H3,(H,30,35)/t22?,24-,25-,26-/m1/s1.

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

N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide has a molecular weight of 526.68 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68508682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).