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

C31H37N5O4S — CID 140674986

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

2-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 140674986) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 140674986
• Molecular Formula: C31H37N5O4S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.26
• IUPAC Name: 2-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: C#C[C@@H]1CN(C(=O)[C@H](c2cc(-c3csc(N4CCN(C)CC4)n3)ccc2C(N)=O)C2(C)CCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C31H37N5O4S/c1-4-19-16-36(26-24(37)17-40-27(19)26)29(39)25(31(2)9-5-6-10-31)22-15-20(7-8-21(22)28(32)38)23-18-41-30(33-23)35-13-11-34(3)12-14-35/h1,7-8,15,18-19,25-27H,5-6,9-14,16-17H2,2-3H3,(H2,32,38)/t19-,25+,26-,27-/m1/s1
• InChIKey: VZFWGKGZZFWYRJ-CRERUNJKSA-N
• XLogP: 2.75
• TPSA: 109.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	2.75
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-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of 2-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 140674986) is 2-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for 2-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is C#C[C@@H]1CN(C(=O)[C@H](c2cc(-c3csc(N4CCN(C)CC4)n3)ccc2C(N)=O)C2(C)CCCC2)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is VZFWGKGZZFWYRJ-CRERUNJKSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-4-19-16-36(26-24(37)17-40-27(19)26)29(39)25(31(2)9-5-6-10-31)22-15-20(7-8-21(22)28(32)38)23-18-41-30(33-23)35-13-11-34(3)12-14-35/h1,7-8,15,18-19,25-27H,5-6,9-14,16-17H2,2-3H3,(H2,32,38)/t19-,25+,26-,27-/m1/s1.

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

2-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 575.74 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 140674986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).