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

C29H44N4O4 — CID 67049789

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

N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 67049789) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
• PubChem CID: 67049789
• Molecular Formula: C29H44N4O4
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.34
• IUPAC Name: N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
• SMILES: CCCN1CCN(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@@H](CC)[C@H]4OCC(=O)[C@H]43)cc2)CC1
• InChI: InChI=1S/C29H44N4O4/c1-6-12-31-13-15-32(16-14-31)22-10-8-21(9-11-22)27(35)30-23(17-29(3,4)5)28(36)33-18-20(7-2)26-25(33)24(34)19-37-26/h8-11,20,23,25-26H,6-7,12-19H2,1-5H3,(H,30,35)/t20-,23?,25-,26-/m1/s1
• InChIKey: AMDUNGSUEZHOPM-LGXAMRSASA-N
• XLogP: 2.96
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (CID 67049789) is N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@@H](CC)[C@H]4OCC(=O)[C@H]43)cc2)CC1.

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

The InChIKey is AMDUNGSUEZHOPM-LGXAMRSASA-N. The full InChI is InChI=1S/C29H44N4O4/c1-6-12-31-13-15-32(16-14-31)22-10-8-21(9-11-22)27(35)30-23(17-29(3,4)5)28(36)33-18-20(7-2)26-25(33)24(34)19-37-26/h8-11,20,23,25-26H,6-7,12-19H2,1-5H3,(H,30,35)/t20-,23?,25-,26-/m1/s1.

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

N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 512.70 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67049789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).