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

C29H41N3O5 — CID 68514677

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

N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (PubChem CID 68514677) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• PubChem CID: 68514677
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• SMILES: CCO[C@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(C3CCN(C4CC4)CC3)cc2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H41N3O5/c1-4-36-25-16-32(26-24(33)17-37-27(25)26)29(35)23(15-18(2)3)30-28(34)21-7-5-19(6-8-21)20-11-13-31(14-12-20)22-9-10-22/h5-8,18,20,22-23,25-27H,4,9-17H2,1-3H3,(H,30,34)/t23-,25-,26+,27+/m0/s1
• InChIKey: GOVQMWMHTDTSBN-ALLMYJPZSA-N
• XLogP: 2.76
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (CID 68514677) is N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide.

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

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide is CCO[C@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(C3CCN(C4CC4)CC3)cc2)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is GOVQMWMHTDTSBN-ALLMYJPZSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-4-36-25-16-32(26-24(33)17-37-27(25)26)29(35)23(15-18(2)3)30-28(34)21-7-5-19(6-8-21)20-11-13-31(14-12-20)22-9-10-22/h5-8,18,20,22-23,25-27H,4,9-17H2,1-3H3,(H,30,34)/t23-,25-,26+,27+/m0/s1.

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

N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide has a molecular weight of 511.66 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68514677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).