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

C30H46N4O4 — CID 67048506

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

N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 67048506) has the molecular formula C30H46N4O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• PubChem CID: 67048506
• Molecular Formula: C30H46N4O4
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.35
• IUPAC Name: N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• SMILES: CCN1CCN(c2ccc(C(=O)NC(C(=O)N3C[C@H](C(C)(C)C)[C@H]4OCC(=O)[C@H]43)C(C)(C)CC)cc2)CC1
• InChI: InChI=1S/C30H46N4O4/c1-8-30(6,7)26(28(37)34-18-22(29(3,4)5)25-24(34)23(35)19-38-25)31-27(36)20-10-12-21(13-11-20)33-16-14-32(9-2)15-17-33/h10-13,22,24-26H,8-9,14-19H2,1-7H3,(H,31,36)/t22-,24+,25+,26?/m0/s1
• InChIKey: NIKJCFTVMXUXQT-IXNNWERGSA-N
• XLogP: 3.20
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 67048506) is N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is CCN1CCN(c2ccc(C(=O)NC(C(=O)N3C[C@H](C(C)(C)C)[C@H]4OCC(=O)[C@H]43)C(C)(C)CC)cc2)CC1.

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

The InChIKey is NIKJCFTVMXUXQT-IXNNWERGSA-N. The full InChI is InChI=1S/C30H46N4O4/c1-8-30(6,7)26(28(37)34-18-22(29(3,4)5)25-24(34)23(35)19-38-25)31-27(36)20-10-12-21(13-11-20)33-16-14-32(9-2)15-17-33/h10-13,22,24-26H,8-9,14-19H2,1-7H3,(H,31,36)/t22-,24+,25+,26?/m0/s1.

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

N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 526.72 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67048506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).