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

C29H39N5O8S — CID 90097190

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

N-[(4S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2,3,4,5-tetrahydroxy-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 90097190) has the molecular formula C29H39N5O8S and a molecular weight of 617.73 g/mol. Its IUPAC name is N-[(4S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2,3,4,5-tetrahydroxy-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2,3,4,5-tetrahydroxy-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 90097190
• Molecular Formula: C29H39N5O8S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.25
• IUPAC Name: N-[(4S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2,3,4,5-tetrahydroxy-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CC[C@@H]1CN(C(=O)C(O)(NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)C(O)[C@@](C)(O)CO)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H39N5O8S/c1-4-17-13-34(22-21(36)14-42-23(17)22)26(39)29(41,25(38)28(2,40)16-35)31-24(37)19-7-5-18(6-8-19)20-15-43-27(30-20)33-11-9-32(3)10-12-33/h5-8,15,17,22-23,25,35,38,40-41H,4,9-14,16H2,1-3H3,(H,31,37)/t17-,22-,23-,25?,28+,29?/m1/s1
• InChIKey: IBBHSJRTPTYKAU-MROKGEDDSA-N
• XLogP: -0.71
• TPSA: 176.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(4S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2,3,4,5-tetrahydroxy-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 90097190) is N-[(4S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2,3,4,5-tetrahydroxy-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(4S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2,3,4,5-tetrahydroxy-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CC[C@@H]1CN(C(=O)C(O)(NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)C(O)[C@@](C)(O)CO)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is IBBHSJRTPTYKAU-MROKGEDDSA-N. The full InChI is InChI=1S/C29H39N5O8S/c1-4-17-13-34(22-21(36)14-42-23(17)22)26(39)29(41,25(38)28(2,40)16-35)31-24(37)19-7-5-18(6-8-19)20-15-43-27(30-20)33-11-9-32(3)10-12-33/h5-8,15,17,22-23,25,35,38,40-41H,4,9-14,16H2,1-3H3,(H,31,37)/t17-,22-,23-,25?,28+,29?/m1/s1.

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

N-[(4S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2,3,4,5-tetrahydroxy-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 617.73 g/mol, XLogP of -0.71, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2,3,4,5-tetrahydroxy-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 90097190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).