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

C28H40N4O4 — CID 140563700

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

2-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 140563700) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
• PubChem CID: 140563700
• Molecular Formula: C28H40N4O4
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.30
• IUPAC Name: 2-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
• SMILES: CCCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](C)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1
• InChI: InChI=1S/C28H40N4O4/c1-3-10-30-11-13-31(14-12-30)20-8-9-21(27(29)34)22(15-20)24(19-6-4-5-7-19)28(35)32-16-18(2)26-25(32)23(33)17-36-26/h8-9,15,18-19,24-26H,3-7,10-14,16-17H2,1-2H3,(H2,29,34)/t18-,24+,25-,26-/m1/s1
• InChIKey: CFCFBTWSQUQCJZ-SXEIHZRZSA-N
• XLogP: 2.41
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	2.41
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-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide?

The IUPAC name of 2-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (CID 140563700) is 2-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide.

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

The canonical SMILES for 2-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](C)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1.

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

The InChIKey is CFCFBTWSQUQCJZ-SXEIHZRZSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-3-10-30-11-13-31(14-12-30)20-8-9-21(27(29)34)22(15-20)24(19-6-4-5-7-19)28(35)32-16-18(2)26-25(32)23(33)17-36-26/h8-9,15,18-19,24-26H,3-7,10-14,16-17H2,1-2H3,(H2,29,34)/t18-,24+,25-,26-/m1/s1.

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

2-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 496.65 g/mol, XLogP of 2.41, 7 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-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140563700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).