2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide

C28H40N4O4 — CID 140563660

About 2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide

2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 140563660) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide
• PubChem CID: 140563660
• Molecular Formula: C28H40N4O4
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.30
• IUPAC Name: 2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide
• SMILES: CC[C@H]1CN(C(=O)[C@H](c2cc(N3CCN(CC)CC3)ccc2C(N)=O)C2CCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C28H40N4O4/c1-3-18-16-32(25-23(33)17-36-26(18)25)28(35)24(19-7-5-6-8-19)22-15-20(9-10-21(22)27(29)34)31-13-11-30(4-2)12-14-31/h9-10,15,18-19,24-26H,3-8,11-14,16-17H2,1-2H3,(H2,29,34)/t18-,24-,25+,26+/m0/s1
• InChIKey: CXXOTDHBZMURRQ-TYKYNWMQSA-N
• XLogP: 2.41
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide?

The IUPAC name of 2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 140563660) is 2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide.

What is the SMILES notation for 2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide?

The canonical SMILES for 2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide is CC[C@H]1CN(C(=O)[C@H](c2cc(N3CCN(CC)CC3)ccc2C(N)=O)C2CCCC2)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is CXXOTDHBZMURRQ-TYKYNWMQSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-3-18-16-32(25-23(33)17-36-26(18)25)28(35)24(19-7-5-6-8-19)22-15-20(9-10-21(22)27(29)34)31-13-11-30(4-2)12-14-31/h9-10,15,18-19,24-26H,3-8,11-14,16-17H2,1-2H3,(H2,29,34)/t18-,24-,25+,26+/m0/s1.

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

2-[(1S)-2-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 496.65 g/mol, XLogP of 2.41, 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,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140563660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).