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

C29H35N5O4S — CID 140674985

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

2-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 140674985) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 140674985
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: 2-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: C#C[C@@H]1CN(C(=O)[C@@H](CC(C)C)c2cc(-c3csc(N4CCN(C)CC4)n3)ccc2C(N)=O)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H35N5O4S/c1-5-18-14-34(25-24(35)15-38-26(18)25)28(37)22(12-17(2)3)21-13-19(6-7-20(21)27(30)36)23-16-39-29(31-23)33-10-8-32(4)9-11-33/h1,6-7,13,16-18,22,25-26H,8-12,14-15H2,2-4H3,(H2,30,36)/t18-,22+,25-,26-/m1/s1
• InChIKey: RRGZDRJHAJFYTP-GTKJVGNCSA-N
• XLogP: 2.22
• TPSA: 109.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 140674985) is 2-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for 2-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is C#C[C@@H]1CN(C(=O)[C@@H](CC(C)C)c2cc(-c3csc(N4CCN(C)CC4)n3)ccc2C(N)=O)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is RRGZDRJHAJFYTP-GTKJVGNCSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-5-18-14-34(25-24(35)15-38-26(18)25)28(37)22(12-17(2)3)21-13-19(6-7-20(21)27(30)36)23-16-39-29(31-23)33-10-8-32(4)9-11-33/h1,6-7,13,16-18,22,25-26H,8-12,14-15H2,2-4H3,(H2,30,36)/t18-,22+,25-,26-/m1/s1.

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

2-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 549.70 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 140674985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).