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

C31H43N3O5 — CID 68512382

About N-[(1S)-2-[(3aS,6S,6aS)-6-ethoxy-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,6S,6aS)-6-ethoxy-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 68512382) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-ethoxy-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,6S,6aS)-6-ethoxy-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: 68512382
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• SMILES: CCO[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(C3CCN(C4CC4)CC3)cc2)C2CCCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C31H43N3O5/c1-2-38-26-18-34(28-25(35)19-39-29(26)28)31(37)27(22-6-4-3-5-7-22)32-30(36)23-10-8-20(9-11-23)21-14-16-33(17-15-21)24-12-13-24/h8-11,21-22,24,26-29H,2-7,12-19H2,1H3,(H,32,36)/t26-,27-,28+,29+/m0/s1
• InChIKey: DKXCVMHEKOBGJI-QUAHOIDUSA-N
• XLogP: 3.29
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-ethoxy-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,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (CID 68512382) is N-[(1S)-2-[(3aS,6S,6aS)-6-ethoxy-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,6S,6aS)-6-ethoxy-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,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide is CCO[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(C3CCN(C4CC4)CC3)cc2)C2CCCCC2)[C@@H]2C(=O)CO[C@H]12.

What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aS)-6-ethoxy-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 DKXCVMHEKOBGJI-QUAHOIDUSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-2-38-26-18-34(28-25(35)19-39-29(26)28)31(37)27(22-6-4-3-5-7-22)32-30(36)23-10-8-20(9-11-23)21-14-16-33(17-15-21)24-12-13-24/h8-11,21-22,24,26-29H,2-7,12-19H2,1H3,(H,32,36)/t26-,27-,28+,29+/m0/s1.

What are the key properties of N-[(1S)-2-[(3aS,6S,6aS)-6-ethoxy-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,6S,6aS)-6-ethoxy-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 537.70 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aS)-6-ethoxy-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 68512382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).