N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide

C29H38FN3O4 — CID 24965258

About N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide

N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide (PubChem CID 24965258) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
• PubChem CID: 24965258
• Molecular Formula: C29H38FN3O4
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.28
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
• SMILES: O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCC1)c1ccc(C2CCN(C3CCC3)CC2)cc1
• InChI: InChI=1S/C29H38FN3O4/c30-23-16-33(26-24(34)17-37-27(23)26)29(36)25(20-4-1-2-5-20)31-28(35)21-10-8-18(9-11-21)19-12-14-32(15-13-19)22-6-3-7-22/h8-11,19-20,22-23,25-27H,1-7,12-17H2,(H,31,35)/t23-,25-,26+,27+/m0/s1
• InChIKey: GTVSRZGHCQKHSC-ALLMYJPZSA-N
• XLogP: 3.22
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide (CID 24965258) is N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide is O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCC1)c1ccc(C2CCN(C3CCC3)CC2)cc1.

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

The InChIKey is GTVSRZGHCQKHSC-ALLMYJPZSA-N. The full InChI is InChI=1S/C29H38FN3O4/c30-23-16-33(26-24(34)17-37-27(23)26)29(36)25(20-4-1-2-5-20)31-28(35)21-10-8-18(9-11-21)19-12-14-32(15-13-19)22-6-3-7-22/h8-11,19-20,22-23,25-27H,1-7,12-17H2,(H,31,35)/t23-,25-,26+,27+/m0/s1.

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

N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide has a molecular weight of 511.64 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide is sourced from PubChem (CID 24965258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).