N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide

C29H36FN3O5S — CID 58256897

About N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide

N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide (PubChem CID 58256897) has the molecular formula C29H36FN3O5S and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide
• PubChem CID: 58256897
• Molecular Formula: C29H36FN3O5S
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.24
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(C(C)N3CCOCC3)s2)cc1)C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21
• InChI: InChI=1S/C29H36FN3O5S/c1-17(2)14-22(29(36)33-15-21(30)27-26(33)23(34)16-38-27)31-28(35)20-6-4-19(5-7-20)25-9-8-24(39-25)18(3)32-10-12-37-13-11-32/h4-9,17-18,21-22,26-27H,10-16H2,1-3H3,(H,31,35)/t18?,21-,22-,26+,27+/m0/s1
• InChIKey: IUTJVFMHAKRDJL-ZZPDRZFUSA-N
• XLogP: 3.47
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide (CID 58256897) is N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide.

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

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(C(C)N3CCOCC3)s2)cc1)C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21.

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

The InChIKey is IUTJVFMHAKRDJL-ZZPDRZFUSA-N. The full InChI is InChI=1S/C29H36FN3O5S/c1-17(2)14-22(29(36)33-15-21(30)27-26(33)23(34)16-38-27)31-28(35)20-6-4-19(5-7-20)25-9-8-24(39-25)18(3)32-10-12-37-13-11-32/h4-9,17-18,21-22,26-27H,10-16H2,1-3H3,(H,31,35)/t18?,21-,22-,26+,27+/m0/s1.

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

N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide has a molecular weight of 557.69 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzamide is sourced from PubChem (CID 58256897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).