methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50N8O5 — CID 130400739

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130400739) has the molecular formula C44H50N8O5 and a molecular weight of 770.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130400739
• Molecular Formula: C44H50N8O5
• Molecular Weight: 770.93 g/mol
• Exact Mass: 770.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)N[C@H](CO)c5cccnc5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H50N8O5/c1-25(2)39(51-44(56)57-3)43(55)52-19-5-7-36(52)40-46-22-33(48-40)28-12-8-26(9-13-28)27-10-14-29(15-11-27)34-23-47-41(49-34)37-30-16-17-31(20-30)38(37)42(54)50-35(24-53)32-6-4-18-45-21-32/h4,6,8-15,18,21-23,25,30-31,35-39,53H,5,7,16-17,19-20,24H2,1-3H3,(H,46,48)(H,47,49)(H,50,54)(H,51,56)/t30-,31+,35+,36-,37+,38+,39-/m0/s1
• InChIKey: LAJJPQBKCSBDBV-JVGXEAISSA-N
• XLogP: 6.55
• TPSA: 178.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130400739) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)N[C@H](CO)c5cccnc5)[nH]4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is LAJJPQBKCSBDBV-JVGXEAISSA-N. The full InChI is InChI=1S/C44H50N8O5/c1-25(2)39(51-44(56)57-3)43(55)52-19-5-7-36(52)40-46-22-33(48-40)28-12-8-26(9-13-28)27-10-14-29(15-11-27)34-23-47-41(49-34)37-30-16-17-31(20-30)38(37)42(54)50-35(24-53)32-6-4-18-45-21-32/h4,6,8-15,18,21-23,25,30-31,35-39,53H,5,7,16-17,19-20,24H2,1-3H3,(H,46,48)(H,47,49)(H,50,54)(H,51,56)/t30-,31+,35+,36-,37+,38+,39-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 770.93 g/mol, XLogP of 6.55, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1S)-2-hydroxy-1-pyridin-3-ylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130400739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).