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

C28H40N4O5 — CID 68511510

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

N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 68511510) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
• PubChem CID: 68511510
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
• SMILES: CC(C)N1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@@H](O)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1
• InChI: InChI=1S/C28H40N4O5/c1-18(2)30-12-14-31(15-13-30)21-10-8-20(9-11-21)27(35)29-24(19-6-4-3-5-7-19)28(36)32-16-22(33)26-25(32)23(34)17-37-26/h8-11,18-19,22,24-26,33H,3-7,12-17H2,1-2H3,(H,29,35)/t22-,24+,25-,26-/m1/s1
• InChIKey: PJBNFDASFMGZGV-BIGMCNFVSA-N
• XLogP: 1.44
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (CID 68511510) is N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is CC(C)N1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@@H](O)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1.

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

The InChIKey is PJBNFDASFMGZGV-BIGMCNFVSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-18(2)30-12-14-31(15-13-30)21-10-8-20(9-11-21)27(35)29-24(19-6-4-3-5-7-19)28(36)32-16-22(33)26-25(32)23(34)17-37-26/h8-11,18-19,22,24-26,33H,3-7,12-17H2,1-2H3,(H,29,35)/t22-,24+,25-,26-/m1/s1.

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

N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 512.65 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68511510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).