N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide

C29H40N4O4S — CID 68512323

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

N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (PubChem CID 68512323) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
• PubChem CID: 68512323
• Molecular Formula: C29H40N4O4S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
• SMILES: CS[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C4CC4)CC3)cc2)C2CCCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H40N4O4S/c1-38-24-17-33(26-23(34)18-37-27(24)26)29(36)25(19-5-3-2-4-6-19)30-28(35)20-7-9-21(10-8-20)31-13-15-32(16-14-31)22-11-12-22/h7-10,19,22,24-27H,2-6,11-18H2,1H3,(H,30,35)/t24-,25-,26+,27+/m0/s1
• InChIKey: SWWWBPDBMRFANQ-GWMMUDDPSA-N
• XLogP: 2.56
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (CID 68512323) is N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is CS[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C4CC4)CC3)cc2)C2CCCCC2)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is SWWWBPDBMRFANQ-GWMMUDDPSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-38-24-17-33(26-23(34)18-37-27(24)26)29(36)25(19-5-3-2-4-6-19)30-28(35)20-7-9-21(10-8-20)31-13-15-32(16-14-31)22-11-12-22/h7-10,19,22,24-27H,2-6,11-18H2,1H3,(H,30,35)/t24-,25-,26+,27+/m0/s1.

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

N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide has a molecular weight of 540.73 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68512323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).