[(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate

C30H30N4O6S — CID 58922987

About [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate

[(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate (PubChem CID 58922987) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate
• PubChem CID: 58922987
• Molecular Formula: C30H30N4O6S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.19
• IUPAC Name: [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate
• SMILES: CC(=O)O[C@H](C(=O)NCc1cc(Cn2c(C)nc3ccccc32)cs1)[C@@H](OC(C)=O)C(=O)N1Cc2ccccc2C1
• InChI: InChI=1S/C30H30N4O6S/c1-18-32-25-10-6-7-11-26(25)34(18)14-21-12-24(41-17-21)13-31-29(37)27(39-19(2)35)28(40-20(3)36)30(38)33-15-22-8-4-5-9-23(22)16-33/h4-12,17,27-28H,13-16H2,1-3H3,(H,31,37)/t27-,28+/m0/s1
• InChIKey: QJNPZDYTRMXNCP-WUFINQPMSA-N
• XLogP: 3.48
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate?

The IUPAC name of [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate (CID 58922987) is [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate.

What is the SMILES notation for [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate?

The canonical SMILES for [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate is CC(=O)O[C@H](C(=O)NCc1cc(Cn2c(C)nc3ccccc32)cs1)[C@@H](OC(C)=O)C(=O)N1Cc2ccccc2C1.

What is the InChIKey of [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate?

The InChIKey is QJNPZDYTRMXNCP-WUFINQPMSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-18-32-25-10-6-7-11-26(25)34(18)14-21-12-24(41-17-21)13-31-29(37)27(39-19(2)35)28(40-20(3)36)30(38)33-15-22-8-4-5-9-23(22)16-33/h4-12,17,27-28H,13-16H2,1-3H3,(H,31,37)/t27-,28+/m0/s1.

What are the key properties of [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate?

[(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate has a molecular weight of 574.66 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate is sourced from PubChem (CID 58922987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).