N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide

C30H41N5O6S — CID 68684677

About N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide

N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 68684677) has the molecular formula C30H41N5O6S and a molecular weight of 599.75 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
• PubChem CID: 68684677
• Molecular Formula: C30H41N5O6S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.28
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
• SMILES: COCCN1CCN(c2nc(-c3ccc(C(=O)N[C@@H](CC(C)C)C(=O)N4C[C@H](OC)[C@H]5OCC(=O)[C@H]54)cc3)cs2)CC1
• InChI: InChI=1S/C30H41N5O6S/c1-19(2)15-22(29(38)35-16-25(40-4)27-26(35)24(36)17-41-27)31-28(37)21-7-5-20(6-8-21)23-18-42-30(32-23)34-11-9-33(10-12-34)13-14-39-3/h5-8,18-19,22,25-27H,9-17H2,1-4H3,(H,31,37)/t22-,25-,26+,27+/m0/s1
• InChIKey: KCRSEYNJLSJESO-WOTGAKFBSA-N
• XLogP: 1.92
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (CID 68684677) is N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is COCCN1CCN(c2nc(-c3ccc(C(=O)N[C@@H](CC(C)C)C(=O)N4C[C@H](OC)[C@H]5OCC(=O)[C@H]54)cc3)cs2)CC1.

What is the InChIKey of N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?

The InChIKey is KCRSEYNJLSJESO-WOTGAKFBSA-N. The full InChI is InChI=1S/C30H41N5O6S/c1-19(2)15-22(29(38)35-16-25(40-4)27-26(35)24(36)17-41-27)31-28(37)21-7-5-20(6-8-21)23-18-42-30(32-23)34-11-9-33(10-12-34)13-14-39-3/h5-8,18-19,22,25-27H,9-17H2,1-4H3,(H,31,37)/t22-,25-,26+,27+/m0/s1.

What are the key properties of N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?

N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 599.75 g/mol, XLogP of 1.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 68684677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).