methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H50N10O4 — CID 70811170

About methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70811170) has the molecular formula C36H50N10O4 and a molecular weight of 686.86 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70811170
• Molecular Formula: C36H50N10O4
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.40
• IUPAC Name: methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(N2Cc3cc4c(cc3C2)CN(c2cnc(C3CCCN3C(=O)C(N)C(C)C)[nH]2)C4)[nH]1)C(C)C
• InChI: InChI=1S/C36H50N10O4/c1-20(2)30(37)34(47)45-10-6-8-26(45)32-38-14-28(40-32)43-16-22-12-24-18-44(19-25(24)13-23(22)17-43)29-15-39-33(41-29)27-9-7-11-46(27)35(48)31(21(3)4)42-36(49)50-5/h12-15,20-21,26-27,30-31H,6-11,16-19,37H2,1-5H3,(H,38,40)(H,39,41)(H,42,49)
• InChIKey: BOOWNODQIMCXPX-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 168.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70811170) is methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(N2Cc3cc4c(cc3C2)CN(c2cnc(C3CCCN3C(=O)C(N)C(C)C)[nH]2)C4)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BOOWNODQIMCXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N10O4/c1-20(2)30(37)34(47)45-10-6-8-26(45)32-38-14-28(40-32)43-16-22-12-24-18-44(19-25(24)13-23(22)17-43)29-15-39-33(41-29)27-9-7-11-46(27)35(48)31(21(3)4)42-36(49)50-5/h12-15,20-21,26-27,30-31H,6-11,16-19,37H2,1-5H3,(H,38,40)(H,39,41)(H,42,49).

What are the key properties of methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 686.86 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70811170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).