methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C44H50N8O5S — CID 130401584

About methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 130401584) has the molecular formula C44H50N8O5S and a molecular weight of 803.00 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 130401584
• Molecular Formula: C44H50N8O5S
• Molecular Weight: 803.00 g/mol
• Exact Mass: 802.36
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)C5C(=O)NCc5cccnc5SC)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C44H50N8O5S/c1-25(56-2)38(51-44(55)57-3)43(54)52-20-6-8-35(52)39-46-23-33(49-39)28-13-9-26(10-14-28)27-11-15-29(16-12-27)34-24-47-40(50-34)36-30-17-18-31(21-30)37(36)41(53)48-22-32-7-5-19-45-42(32)58-4/h5,7,9-16,19,23-25,30-31,35-38H,6,8,17-18,20-22H2,1-4H3,(H,46,49)(H,47,50)(H,48,53)(H,51,55)/t25-,30?,31?,35+,36-,37?,38+/m1/s1
• InChIKey: IWXPETACZOSDPO-DREBETNWSA-N
• XLogP: 7.12
• TPSA: 167.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.00
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 130401584) is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)C5C(=O)NCc5cccnc5SC)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is IWXPETACZOSDPO-DREBETNWSA-N. The full InChI is InChI=1S/C44H50N8O5S/c1-25(56-2)38(51-44(55)57-3)43(54)52-20-6-8-35(52)39-46-23-33(49-39)28-13-9-26(10-14-28)27-11-15-29(16-12-27)34-24-47-40(50-34)36-30-17-18-31(21-30)37(36)41(53)48-22-32-7-5-19-45-42(32)58-4/h5,7,9-16,19,23-25,30-31,35-38H,6,8,17-18,20-22H2,1-4H3,(H,46,49)(H,47,50)(H,48,53)(H,51,55)/t25-,30?,31?,35+,36-,37?,38+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 803.00 g/mol, XLogP of 7.12, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-methylsulfanyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130401584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).