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

C29H42N4O5 — CID 68508129

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

N-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 68508129) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
• PubChem CID: 68508129
• Molecular Formula: C29H42N4O5
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.32
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
• SMILES: CCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](OC)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1
• InChI: InChI=1S/C29H42N4O5/c1-3-13-31-14-16-32(17-15-31)22-11-9-21(10-12-22)28(35)30-25(20-7-5-4-6-8-20)29(36)33-18-24(37-2)27-26(33)23(34)19-38-27/h9-12,20,24-27H,3-8,13-19H2,1-2H3,(H,30,35)/t24-,25-,26+,27+/m0/s1
• InChIKey: FRVDWYGEKHVQAE-GWMMUDDPSA-N
• XLogP: 2.09
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	2.09
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-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide?

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (CID 68508129) is N-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](OC)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1.

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

The InChIKey is FRVDWYGEKHVQAE-GWMMUDDPSA-N. The full InChI is InChI=1S/C29H42N4O5/c1-3-13-31-14-16-32(17-15-31)22-11-9-21(10-12-22)28(35)30-25(20-7-5-4-6-8-20)29(36)33-18-24(37-2)27-26(33)23(34)19-38-27/h9-12,20,24-27H,3-8,13-19H2,1-2H3,(H,30,35)/t24-,25-,26+,27+/m0/s1.

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

N-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 526.68 g/mol, XLogP of 2.09, 8 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-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68508129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).