N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide

C26H38N4O5 — CID 68514489

About N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide

N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 68514489) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• PubChem CID: 68514489
• Molecular Formula: C26H38N4O5
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.28
• IUPAC Name: N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• SMILES: CC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(CC)CC2)cc1)C(=O)N1C[C@@H](OC)[C@H]2OCC(=O)[C@H]21
• InChI: InChI=1S/C26H38N4O5/c1-5-17(3)22(26(33)30-15-21(34-4)24-23(30)20(31)16-35-24)27-25(32)18-7-9-19(10-8-18)29-13-11-28(6-2)12-14-29/h7-10,17,21-24H,5-6,11-16H2,1-4H3,(H,27,32)/t17-,21+,22-,23+,24+/m0/s1
• InChIKey: PJTHOJNWZFXBEH-NCIBMYPZSA-N
• XLogP: 1.17
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 68514489) is N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is CC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(CC)CC2)cc1)C(=O)N1C[C@@H](OC)[C@H]2OCC(=O)[C@H]21.

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

The InChIKey is PJTHOJNWZFXBEH-NCIBMYPZSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-5-17(3)22(26(33)30-15-21(34-4)24-23(30)20(31)16-35-24)27-25(32)18-7-9-19(10-8-18)29-13-11-28(6-2)12-14-29/h7-10,17,21-24H,5-6,11-16H2,1-4H3,(H,27,32)/t17-,21+,22-,23+,24+/m0/s1.

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

N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 486.61 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68514489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).