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

C46H52N8O5 — CID 130401879

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

methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 130401879) has the molecular formula C46H52N8O5 and a molecular weight of 796.97 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 130401879
• Molecular Formula: C46H52N8O5
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.41
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C5CC5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C46H52N8O5/c1-26(58-2)40(53-46(57)59-3)45(56)54-21-5-7-37(54)42-48-24-35(51-42)29-12-8-27(9-13-29)28-10-14-30(15-11-28)36-25-49-43(52-36)38-32-18-19-33(22-32)39(38)44(55)50-23-34-6-4-20-47-41(34)31-16-17-31/h4,6,8-15,20,24-26,31-33,37-40H,5,7,16-19,21-23H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57)/t26-,32?,33?,37+,38?,39+,40+/m1/s1
• InChIKey: BRYGSDSZKZIIHY-KNXHCOACSA-N
• XLogP: 7.28
• TPSA: 167.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 130401879) is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C5CC5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

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

The InChIKey is BRYGSDSZKZIIHY-KNXHCOACSA-N. The full InChI is InChI=1S/C46H52N8O5/c1-26(58-2)40(53-46(57)59-3)45(56)54-21-5-7-37(54)42-48-24-35(51-42)29-12-8-27(9-13-29)28-10-14-30(15-11-28)36-25-49-43(52-36)38-32-18-19-33(22-32)39(38)44(55)50-23-34-6-4-20-47-41(34)31-16-17-31/h4,6,8-15,20,24-26,31-33,37-40H,5,7,16-19,21-23H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57)/t26-,32?,33?,37+,38?,39+,40+/m1/s1.

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

methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 796.97 g/mol, XLogP of 7.28, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130401879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).