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

C29H40N4O4 — CID 67048474

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

N-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67048474) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 67048474
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: N-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@@H](C4CC4)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1
• InChI: InChI=1S/C29H40N4O4/c1-31-13-15-32(16-14-31)22-11-9-21(10-12-22)28(35)30-25(20-5-3-2-4-6-20)29(36)33-17-23(19-7-8-19)27-26(33)24(34)18-37-27/h9-12,19-20,23,25-27H,2-8,13-18H2,1H3,(H,30,35)/t23-,25-,26+,27+/m0/s1
• InChIKey: LHZMVLZZISCAQG-ALLMYJPZSA-N
• XLogP: 2.32
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 67048474) is N-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@@H](C4CC4)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1.

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

The InChIKey is LHZMVLZZISCAQG-ALLMYJPZSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-31-13-15-32(16-14-31)22-11-9-21(10-12-22)28(35)30-25(20-5-3-2-4-6-20)29(36)33-17-23(19-7-8-19)27-26(33)24(34)18-37-27/h9-12,19-20,23,25-27H,2-8,13-18H2,1H3,(H,30,35)/t23-,25-,26+,27+/m0/s1.

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

N-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 508.66 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67048474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).