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

C28H38N4O4 — CID 140563886

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

2-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 140563886) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 140563886
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: 2-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](C4CC4)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1
• InChI: InChI=1S/C28H38N4O4/c1-30-10-12-31(13-11-30)19-8-9-20(27(29)34)21(14-19)24(18-4-2-3-5-18)28(35)32-15-22(17-6-7-17)26-25(32)23(33)16-36-26/h8-9,14,17-18,22,24-26H,2-7,10-13,15-16H2,1H3,(H2,29,34)/t22-,24-,25+,26+/m0/s1
• InChIKey: IGANSJVIKRKSTI-ADXHGGABSA-N
• XLogP: 2.02
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 140563886) is 2-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for 2-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](C4CC4)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1.

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

The InChIKey is IGANSJVIKRKSTI-ADXHGGABSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-30-10-12-31(13-11-30)19-8-9-20(27(29)34)21(14-19)24(18-4-2-3-5-18)28(35)32-15-22(17-6-7-17)26-25(32)23(33)16-36-26/h8-9,14,17-18,22,24-26H,2-7,10-13,15-16H2,1H3,(H2,29,34)/t22-,24-,25+,26+/m0/s1.

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

2-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 494.64 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140563886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).