N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide

C27H40N4O5 — CID 68510687

About N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide

N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 68510687) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• PubChem CID: 68510687
• Molecular Formula: C27H40N4O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.30
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• SMILES: CCO[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(CC)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C27H40N4O5/c1-6-29-12-14-30(15-13-29)19-10-8-18(9-11-19)25(33)28-24(27(3,4)5)26(34)31-16-21(35-7-2)23-22(31)20(32)17-36-23/h8-11,21-24H,6-7,12-17H2,1-5H3,(H,28,33)/t21-,22+,23+,24+/m0/s1
• InChIKey: XIDHCTRALDQBJC-OLKYXYMISA-N
• XLogP: 1.56
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 68510687) is N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is CCO[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(CC)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is XIDHCTRALDQBJC-OLKYXYMISA-N. The full InChI is InChI=1S/C27H40N4O5/c1-6-29-12-14-30(15-13-29)19-10-8-18(9-11-19)25(33)28-24(27(3,4)5)26(34)31-16-21(35-7-2)23-22(31)20(32)17-36-23/h8-11,21-24H,6-7,12-17H2,1-5H3,(H,28,33)/t21-,22+,23+,24+/m0/s1.

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

N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 500.64 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68510687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).