N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C28H38N6O4S — CID 68685310

About N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 68685310) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 68685310
• Molecular Formula: C28H38N6O4S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.27
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CN1CCN(c2nc(-c3ccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N4C[C@H](N)[C@H]5OCC(=O)[C@H]54)cc3)cs2)CC1
• InChI: InChI=1S/C28H38N6O4S/c1-28(2,3)13-20(26(37)34-14-19(29)24-23(34)22(35)15-38-24)30-25(36)18-7-5-17(6-8-18)21-16-39-27(31-21)33-11-9-32(4)10-12-33/h5-8,16,19-20,23-24H,9-15,29H2,1-4H3,(H,30,36)/t19-,20-,23+,24+/m0/s1
• InChIKey: VMUXGQVOOPYYQC-UWXQAFAOSA-N
• XLogP: 1.60
• TPSA: 121.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 68685310) is N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CN1CCN(c2nc(-c3ccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N4C[C@H](N)[C@H]5OCC(=O)[C@H]54)cc3)cs2)CC1.

What is the InChIKey of N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is VMUXGQVOOPYYQC-UWXQAFAOSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-28(2,3)13-20(26(37)34-14-19(29)24-23(34)22(35)15-38-24)30-25(36)18-7-5-17(6-8-18)21-16-39-27(31-21)33-11-9-32(4)10-12-33/h5-8,16,19-20,23-24H,9-15,29H2,1-4H3,(H,30,36)/t19-,20-,23+,24+/m0/s1.

What are the key properties of N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 554.72 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 68685310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).