Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C₄₄H₄₈N₈O₅S — CID 123636936

About Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123636936) has the molecular formula C₄₄H₄₈N₈O₅S and a molecular weight of 800.99 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123636936
• Molecular Formula: C₄₄H₄₈N₈O₅S
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.35
• IUPAC Name: methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(N)C(C)C)[nH]5)s4)c4c5ccc(o5)c34)cc2[nH]1)C(C)C
• InChI: InChI=1S/C44H48N8O5S/c1-22(2)38(45)42(53)51-18-6-8-30(51)40-46-21-29(49-40)35-17-16-34(58-35)26-12-11-25(36-32-14-15-33(57-32)37(26)36)24-10-13-27-28(20-24)48-41(47-27)31-9-7-19-52(31)43(54)39(23(3)4)50-44(55)56-5/h10-17,20-23,30-31,38-39H,6-9,18-19,45H2,1-5H3,(H,46,49)(H,47,48)(H,50,55)
• InChIKey: VAYRVJNVHKGXJT-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 175.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123636936) is methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(N)C(C)C)[nH]5)s4)c4c5ccc(o5)c34)cc2[nH]1)C(C)C.

What is the InChIKey of Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VAYRVJNVHKGXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N8O5S/c1-22(2)38(45)42(53)51-18-6-8-30(51)40-46-21-29(49-40)35-17-16-34(58-35)26-12-11-25(36-32-14-15-33(57-32)37(26)36)24-10-13-27-28(20-24)48-41(47-27)31-9-7-19-52(31)43(54)39(23(3)4)50-44(55)56-5/h10-17,20-23,30-31,38-39H,6-9,18-19,45H2,1-5H3,(H,46,49)(H,47,48)(H,50,55).

What are the key properties of Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 800.99 g/mol, XLogP of 8.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[1-[2-[6-[6-[5-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123636936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123636936 — identifiers, structure, computed properties (public domain)

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