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

C29H41N3O5 — CID 68509414

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

N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide (PubChem CID 68509414) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
• PubChem CID: 68509414
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
• SMILES: CC(C)N1CCC(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](O)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1
• InChI: InChI=1S/C29H41N3O5/c1-18(2)31-14-12-20(13-15-31)19-8-10-22(11-9-19)28(35)30-25(21-6-4-3-5-7-21)29(36)32-16-23(33)27-26(32)24(34)17-37-27/h8-11,18,20-21,23,25-27,33H,3-7,12-17H2,1-2H3,(H,30,35)/t23-,25-,26+,27+/m0/s1
• InChIKey: GGIISEGILPURNR-ALLMYJPZSA-N
• XLogP: 2.49
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide (CID 68509414) is N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide is CC(C)N1CCC(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](O)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1.

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

The InChIKey is GGIISEGILPURNR-ALLMYJPZSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-18(2)31-14-12-20(13-15-31)19-8-10-22(11-9-19)28(35)30-25(21-6-4-3-5-7-21)29(36)32-16-23(33)27-26(32)24(34)17-37-27/h8-11,18,20-21,23,25-27,33H,3-7,12-17H2,1-2H3,(H,30,35)/t23-,25-,26+,27+/m0/s1.

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

N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide has a molecular weight of 511.66 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68509414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).