methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C40H46N8O5 — CID 130401877

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 130401877) has the molecular formula C40H46N8O5 and a molecular weight of 718.86 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 130401877
• Molecular Formula: C40H46N8O5
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.36
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CC[C@H]6[C@H]5C(=O)NN5CCCC5=O)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H46N8O5/c1-22(2)35(45-40(52)53-3)39(51)47-18-4-6-31(47)36-41-20-29(43-36)25-12-8-23(9-13-25)24-10-14-26(15-11-24)30-21-42-37(44-30)33-27-16-17-28(27)34(33)38(50)46-48-19-5-7-32(48)49/h8-15,20-22,27-28,31,33-35H,4-7,16-19H2,1-3H3,(H,41,43)(H,42,44)(H,45,52)(H,46,50)/t27?,28-,31+,33-,34-,35+/m1/s1
• InChIKey: OYTIVLIORRDCDC-RJFVGTAASA-N
• XLogP: 5.57
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130401877) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-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-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CC[C@H]6[C@H]5C(=O)NN5CCCC5=O)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is OYTIVLIORRDCDC-RJFVGTAASA-N. The full InChI is InChI=1S/C40H46N8O5/c1-22(2)35(45-40(52)53-3)39(51)47-18-4-6-31(47)36-41-20-29(43-36)25-12-8-23(9-13-25)24-10-14-26(15-11-24)30-21-42-37(44-30)33-27-16-17-28(27)34(33)38(50)46-48-19-5-7-32(48)49/h8-15,20-22,27-28,31,33-35H,4-7,16-19H2,1-3H3,(H,41,43)(H,42,44)(H,45,52)(H,46,50)/t27?,28-,31+,33-,34-,35+/m1/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 718.86 g/mol, XLogP of 5.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R,4R)-3-[(2-oxopyrrolidin-1-yl)carbamoyl]-2-bicyclo[2.2.0]hexanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 130401877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).