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

C29H44N4O4 — CID 154486483

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

N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 154486483) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide
• PubChem CID: 154486483
• Molecular Formula: C29H44N4O4
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.34
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide
• SMILES: CCN1CCN(c2ccccc2C(=O)N[C@@H](CC(C)(C)C)C(=O)N2C[C@H](C(C)C)[C@H]3OCC(=O)[C@H]32)CC1
• InChI: InChI=1S/C29H44N4O4/c1-7-31-12-14-32(15-13-31)23-11-9-8-10-20(23)27(35)30-22(16-29(4,5)6)28(36)33-17-21(19(2)3)26-25(33)24(34)18-37-26/h8-11,19,21-22,25-26H,7,12-18H2,1-6H3,(H,30,35)/t21-,22+,25-,26-/m1/s1
• InChIKey: XJYZVGLSNVCJJI-USXZWKKNSA-N
• XLogP: 2.81
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide (CID 154486483) is N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide is CCN1CCN(c2ccccc2C(=O)N[C@@H](CC(C)(C)C)C(=O)N2C[C@H](C(C)C)[C@H]3OCC(=O)[C@H]32)CC1.

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

The InChIKey is XJYZVGLSNVCJJI-USXZWKKNSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-7-31-12-14-32(15-13-31)23-11-9-8-10-20(23)27(35)30-22(16-29(4,5)6)28(36)33-17-21(19(2)3)26-25(33)24(34)18-37-26/h8-11,19,21-22,25-26H,7,12-18H2,1-6H3,(H,30,35)/t21-,22+,25-,26-/m1/s1.

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

N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 512.70 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 154486483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).