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

C27H40N4O4S — CID 68510259

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

N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 68510259) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• PubChem CID: 68510259
• Molecular Formula: C27H40N4O4S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.28
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• SMILES: CCN1CCN(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@H](SC)[C@H]4OCC(=O)[C@H]43)cc2)CC1
• InChI: InChI=1S/C27H40N4O4S/c1-6-29-11-13-30(14-12-29)19-9-7-18(8-10-19)25(33)28-20(15-27(2,3)4)26(34)31-16-22(36-5)24-23(31)21(32)17-35-24/h7-10,20,22-24H,6,11-17H2,1-5H3,(H,28,33)/t20?,22-,23+,24+/m0/s1
• InChIKey: QWHFCMLMPYTHJU-MESIRJOXSA-N
• XLogP: 2.27
• TPSA: 82.19 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	516.71
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 68510259) is N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

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

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

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

The InChIKey is QWHFCMLMPYTHJU-MESIRJOXSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-6-29-11-13-30(14-12-29)19-9-7-18(8-10-19)25(33)28-20(15-27(2,3)4)26(34)31-16-22(36-5)24-23(31)21(32)17-35-24/h7-10,20,22-24H,6,11-17H2,1-5H3,(H,28,33)/t20?,22-,23+,24+/m0/s1.

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

N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 516.71 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68510259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).