methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C43H48N8O4 — CID 130401411

About methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 130401411) has the molecular formula C43H48N8O4 and a molecular weight of 740.91 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 130401411
• Molecular Formula: C43H48N8O4
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.38
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H48N8O4/c1-25(2)38(50-43(54)55-3)42(53)51-19-5-7-35(51)39-45-23-33(48-39)29-12-8-27(9-13-29)28-10-14-30(15-11-28)34-24-46-40(49-34)36-31-16-17-32(20-31)37(36)41(52)47-22-26-6-4-18-44-21-26/h4,6,8-15,18,21,23-25,31-32,35-38H,5,7,16-17,19-20,22H2,1-3H3,(H,45,48)(H,46,49)(H,47,52)(H,50,54)/t31-,32+,35-,36+,37+,38?/m0/s1
• InChIKey: XUDBPXBJKOXEKN-JXUBIOTJSA-N
• XLogP: 7.02
• TPSA: 157.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130401411) is methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is XUDBPXBJKOXEKN-JXUBIOTJSA-N. The full InChI is InChI=1S/C43H48N8O4/c1-25(2)38(50-43(54)55-3)42(53)51-19-5-7-35(51)39-45-23-33(48-39)29-12-8-27(9-13-29)28-10-14-30(15-11-28)34-24-46-40(49-34)36-31-16-17-32(20-31)37(36)41(52)47-22-26-6-4-18-44-21-26/h4,6,8-15,18,21,23-25,31-32,35-38H,5,7,16-17,19-20,22H2,1-3H3,(H,45,48)(H,46,49)(H,47,52)(H,50,54)/t31-,32+,35-,36+,37+,38?/m0/s1.

What are the key properties of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 740.91 g/mol, XLogP of 7.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 130401411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).