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

C29H43N3O5 — CID 68510084

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

N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide (PubChem CID 68510084) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
• PubChem CID: 68510084
• Molecular Formula: C29H43N3O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.32
• IUPAC Name: N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
• SMILES: CCO[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(C3CCN(C(C)C)CC3)cc2)[C@@H](C)CC)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H43N3O5/c1-6-19(5)25(29(35)32-16-24(36-7-2)27-26(32)23(33)17-37-27)30-28(34)22-10-8-20(9-11-22)21-12-14-31(15-13-21)18(3)4/h8-11,18-19,21,24-27H,6-7,12-17H2,1-5H3,(H,30,34)/t19-,24-,25-,26+,27+/m0/s1
• InChIKey: BLRIXVRAWCHYKV-VMHSGMROSA-N
• XLogP: 3.00
• 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	513.68
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide (CID 68510084) is N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide.

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

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

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

The InChIKey is BLRIXVRAWCHYKV-VMHSGMROSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-6-19(5)25(29(35)32-16-24(36-7-2)27-26(32)23(33)17-37-27)30-28(34)22-10-8-20(9-11-22)21-12-14-31(15-13-21)18(3)4/h8-11,18-19,21,24-27H,6-7,12-17H2,1-5H3,(H,30,34)/t19-,24-,25-,26+,27+/m0/s1.

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

N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide has a molecular weight of 513.68 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68510084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).