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

C30H40N8O5S — CID 25008715

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

N-[(2S)-1-[(3aS,6S,6aR)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 25008715) has the molecular formula C30H40N8O5S and a molecular weight of 624.77 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aR)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aR)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
• PubChem CID: 25008715
• Molecular Formula: C30H40N8O5S
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.28
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aR)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
• SMILES: COCCN1CCN(c2nc(-c3ccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N4C[C@H](N=[N+]=[N-])[C@@H]5OCC(=O)[C@H]54)cc3)cs2)CC1
• InChI: InChI=1S/C30H40N8O5S/c1-30(2,3)15-21(28(41)38-16-22(34-35-31)26-25(38)24(39)17-43-26)32-27(40)20-7-5-19(6-8-20)23-18-44-29(33-23)37-11-9-36(10-12-37)13-14-42-4/h5-8,18,21-22,25-26H,9-17H2,1-4H3,(H,32,40)/t21-,22-,25+,26-/m0/s1
• InChIKey: LNDIBKMHYYMSFG-RLBRRGQKSA-N
• XLogP: 2.97
• TPSA: 153.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aR)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (CID 25008715) is N-[(2S)-1-[(3aS,6S,6aR)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aR)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is COCCN1CCN(c2nc(-c3ccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N4C[C@H](N=[N+]=[N-])[C@@H]5OCC(=O)[C@H]54)cc3)cs2)CC1.

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

The InChIKey is LNDIBKMHYYMSFG-RLBRRGQKSA-N. The full InChI is InChI=1S/C30H40N8O5S/c1-30(2,3)15-21(28(41)38-16-22(34-35-31)26-25(38)24(39)17-43-26)32-27(40)20-7-5-19(6-8-20)23-18-44-29(33-23)37-11-9-36(10-12-37)13-14-42-4/h5-8,18,21-22,25-26H,9-17H2,1-4H3,(H,32,40)/t21-,22-,25+,26-/m0/s1.

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

N-[(2S)-1-[(3aS,6S,6aR)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 624.77 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aR)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 25008715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).