N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

C26H35N3O6S — CID 44538613

About N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 44538613) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
• PubChem CID: 44538613
• Molecular Formula: C26H35N3O6S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.22
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
• SMILES: C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)C2(C)CCCC2)[C@@H]2C(=O)CO[C@@H]21
• InChI: InChI=1S/C26H35N3O6S/c1-17-15-28(21-20(30)16-35-22(17)21)25(32)23(26(2)11-3-4-12-26)27-24(31)18-7-9-19(10-8-18)29-13-5-6-14-36(29,33)34/h7-10,17,21-23H,3-6,11-16H2,1-2H3,(H,27,31)/t17-,21+,22+,23+/m0/s1
• InChIKey: BVXKURCAPOPUNF-XCYUPCBOSA-N
• XLogP: 2.11
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (CID 44538613) is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)C2(C)CCCC2)[C@@H]2C(=O)CO[C@@H]21.

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

The InChIKey is BVXKURCAPOPUNF-XCYUPCBOSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-17-15-28(21-20(30)16-35-22(17)21)25(32)23(26(2)11-3-4-12-26)27-24(31)18-7-9-19(10-8-18)29-13-5-6-14-36(29,33)34/h7-10,17,21-23H,3-6,11-16H2,1-2H3,(H,27,31)/t17-,21+,22+,23+/m0/s1.

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

N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 517.65 g/mol, XLogP of 2.11, 5 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,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 44538613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).