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

C29H42N4O4 — CID 140563772

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

2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 140563772) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-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: 2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 140563772
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: 2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CCC[C@@H]1CN(C(=O)[C@H](c2cc(N3CCN(C)CC3)ccc2C(N)=O)C2CCCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H42N4O4/c1-3-7-20-17-33(26-24(34)18-37-27(20)26)29(36)25(19-8-5-4-6-9-19)23-16-21(10-11-22(23)28(30)35)32-14-12-31(2)13-15-32/h10-11,16,19-20,25-27H,3-9,12-15,17-18H2,1-2H3,(H2,30,35)/t20-,25+,26-,27-/m1/s1
• InChIKey: LMPWZJCSYYBXFP-CBTSXZFNSA-N
• XLogP: 2.80
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-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 2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 140563772) is 2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-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 2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-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 2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide is CCC[C@@H]1CN(C(=O)[C@H](c2cc(N3CCN(C)CC3)ccc2C(N)=O)C2CCCCC2)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is LMPWZJCSYYBXFP-CBTSXZFNSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-3-7-20-17-33(26-24(34)18-37-27(20)26)29(36)25(19-8-5-4-6-9-19)23-16-21(10-11-22(23)28(30)35)32-14-12-31(2)13-15-32/h10-11,16,19-20,25-27H,3-9,12-15,17-18H2,1-2H3,(H2,30,35)/t20-,25+,26-,27-/m1/s1.

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

2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-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 510.68 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-[(3aS,6R,6aR)-3-oxo-6-propyl-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 140563772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).