methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C47H60N8O5 — CID 123737744

About methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 123737744) has the molecular formula C47H60N8O5 and a molecular weight of 817.05 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 123737744
• Molecular Formula: C47H60N8O5
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.47
• IUPAC Name: methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC)C(=O)N1CCCC1c1nc2ccc(-c3ccc(C4=CC=C(c5cnc(C6CCCN6C(=O)C(N)C(C)C)[nH]5)CC4)c4c3C(O)CCC4)cc2[nH]1
• InChI: InChI=1S/C47H60N8O5/c1-6-27(4)42(53-47(59)60-5)46(58)55-23-9-12-38(55)44-50-34-21-18-30(24-35(34)51-44)32-20-19-31(33-10-7-13-39(56)40(32)33)28-14-16-29(17-15-28)36-25-49-43(52-36)37-11-8-22-54(37)45(57)41(48)26(2)3/h14,16,18-21,24-27,37-39,41-42,56H,6-13,15,17,22-23,48H2,1-5H3,(H,49,52)(H,50,51)(H,53,59)
• InChIKey: UVDOYBCSBKOCCL-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 182.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 123737744) is methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC)C(=O)N1CCCC1c1nc2ccc(-c3ccc(C4=CC=C(c5cnc(C6CCCN6C(=O)C(N)C(C)C)[nH]5)CC4)c4c3C(O)CCC4)cc2[nH]1.

What is the InChIKey of methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is UVDOYBCSBKOCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N8O5/c1-6-27(4)42(53-47(59)60-5)46(58)55-23-9-12-38(55)44-50-34-21-18-30(24-35(34)51-44)32-20-19-31(33-10-7-13-39(56)40(32)33)28-14-16-29(17-15-28)36-25-49-43(52-36)37-11-8-22-54(37)45(57)41(48)26(2)3/h14,16,18-21,24-27,37-39,41-42,56H,6-13,15,17,22-23,48H2,1-5H3,(H,49,52)(H,50,51)(H,53,59).

What are the key properties of methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 817.05 g/mol, XLogP of 7.66, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[4-[4-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123737744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).