N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide

C28H41N3O5 — CID 68510530

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

N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide (PubChem CID 68510530) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
• PubChem CID: 68510530
• Molecular Formula: C28H41N3O5
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.30
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
• SMILES: CCCN1CCC(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@H](O)[C@H]4OCC(=O)[C@H]43)cc2)CC1
• InChI: InChI=1S/C28H41N3O5/c1-5-12-30-13-10-19(11-14-30)18-6-8-20(9-7-18)26(34)29-21(15-28(2,3)4)27(35)31-16-22(32)25-24(31)23(33)17-36-25/h6-9,19,21-22,24-25,32H,5,10-17H2,1-4H3,(H,29,34)/t21?,22-,24+,25+/m0/s1
• InChIKey: PCDSROADYXIHFK-KVFQWPPYSA-N
• XLogP: 2.35
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide (CID 68510530) is N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide.

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

The canonical SMILES for N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide is CCCN1CCC(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@H](O)[C@H]4OCC(=O)[C@H]43)cc2)CC1.

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

The InChIKey is PCDSROADYXIHFK-KVFQWPPYSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-5-12-30-13-10-19(11-14-30)18-6-8-20(9-7-18)26(34)29-21(15-28(2,3)4)27(35)31-16-22(32)25-24(31)23(33)17-36-25/h6-9,19,21-22,24-25,32H,5,10-17H2,1-4H3,(H,29,34)/t21?,22-,24+,25+/m0/s1.

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

N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide has a molecular weight of 499.65 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68510530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).