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

C28H38N6O4S — CID 68687145

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

N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 68687145) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 68687145
• Molecular Formula: C28H38N6O4S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.27
• IUPAC Name: N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CC[C@H](C)[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@H](NC)[C@H]2OCC(=O)[C@H]21
• InChI: InChI=1S/C28H38N6O4S/c1-5-17(2)23(27(37)34-14-20(29-3)25-24(34)22(35)15-38-25)31-26(36)19-8-6-18(7-9-19)21-16-39-28(30-21)33-12-10-32(4)11-13-33/h6-9,16-17,20,23-25,29H,5,10-15H2,1-4H3,(H,31,36)/t17-,20-,23-,24+,25+/m0/s1
• InChIKey: TXEDIOKWINAAJR-MYUGJMCMSA-N
• XLogP: 1.47
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 68687145) is N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CC[C@H](C)[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@H](NC)[C@H]2OCC(=O)[C@H]21.

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

The InChIKey is TXEDIOKWINAAJR-MYUGJMCMSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-5-17(2)23(27(37)34-14-20(29-3)25-24(34)22(35)15-38-25)31-26(36)19-8-6-18(7-9-19)21-16-39-28(30-21)33-12-10-32(4)11-13-33/h6-9,16-17,20,23-25,29H,5,10-15H2,1-4H3,(H,31,36)/t17-,20-,23-,24+,25+/m0/s1.

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

N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 554.72 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 68687145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).