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

C29H39N3O5 — CID 68512123

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

N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (PubChem CID 68512123) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• PubChem CID: 68512123
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• SMILES: O=C(N[C@H](C(=O)N1C[C@@H](O)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(C2CCN(C3CC3)CC2)cc1
• InChI: InChI=1S/C29H39N3O5/c33-23-16-32(26-24(34)17-37-27(23)26)29(36)25(20-4-2-1-3-5-20)30-28(35)21-8-6-18(7-9-21)19-12-14-31(15-13-19)22-10-11-22/h6-9,19-20,22-23,25-27,33H,1-5,10-17H2,(H,30,35)/t23-,25+,26-,27-/m1/s1
• InChIKey: WZGQTVQDCUZSNG-INVSNAKLSA-N
• XLogP: 2.25
• 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	509.65
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (CID 68512123) is N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide is O=C(N[C@H](C(=O)N1C[C@@H](O)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(C2CCN(C3CC3)CC2)cc1.

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

The InChIKey is WZGQTVQDCUZSNG-INVSNAKLSA-N. The full InChI is InChI=1S/C29H39N3O5/c33-23-16-32(26-24(34)17-37-27(23)26)29(36)25(20-4-2-1-3-5-20)30-28(35)21-8-6-18(7-9-21)19-12-14-31(15-13-19)22-10-11-22/h6-9,19-20,22-23,25-27,33H,1-5,10-17H2,(H,30,35)/t23-,25+,26-,27-/m1/s1.

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

N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide has a molecular weight of 509.65 g/mol, XLogP of 2.25, 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,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68512123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).