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

C28H42N4O4 — CID 67048923

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

N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67048923) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 67048923
• Molecular Formula: C28H42N4O4
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.32
• IUPAC Name: N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CCC(C)(C)C(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@@H](C(C)C)[C@H]2OCC(=O)[C@H]21
• InChI: InChI=1S/C28H42N4O4/c1-7-28(4,5)25(27(35)32-16-21(18(2)3)24-23(32)22(33)17-36-24)29-26(34)19-8-10-20(11-9-19)31-14-12-30(6)13-15-31/h8-11,18,21,23-25H,7,12-17H2,1-6H3,(H,29,34)/t21-,23+,24+,25?/m0/s1
• InChIKey: PEGRPDYARXFKPN-YTRJTFIPSA-N
• XLogP: 2.42
• TPSA: 82.19 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	498.67
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 67048923) is N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CCC(C)(C)C(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@@H](C(C)C)[C@H]2OCC(=O)[C@H]21.

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

The InChIKey is PEGRPDYARXFKPN-YTRJTFIPSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-7-28(4,5)25(27(35)32-16-21(18(2)3)24-23(32)22(33)17-36-24)29-26(34)19-8-10-20(11-9-19)31-14-12-30(6)13-15-31/h8-11,18,21,23-25H,7,12-17H2,1-6H3,(H,29,34)/t21-,23+,24+,25?/m0/s1.

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

N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 498.67 g/mol, XLogP of 2.42, 7 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)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67048923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).