[(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid

C40H50N8O8 — CID 67146175

About [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67146175) has the molecular formula C40H50N8O8 and a molecular weight of 770.89 g/mol. Its IUPAC name is [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67146175
• Molecular Formula: C40H50N8O8
• Molecular Weight: 770.89 g/mol
• Exact Mass: 770.38
• IUPAC Name: [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCOC)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C40H50N8O8/c1-46(40(52)53)34(18-22-55-3)38(50)48-20-6-8-33(48)36-42-24-31(44-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)30-23-41-35(43-30)32-7-5-19-47(32)37(49)29(17-21-54-2)45-39(51)56-4/h9-16,23-24,29,32-34H,5-8,17-22H2,1-4H3,(H,41,43)(H,42,44)(H,45,51)(H,52,53)/t29-,32-,33-,34-/m0/s1
• InChIKey: NMMUIMXDTKSYJT-UYDQTSAYSA-N
• XLogP: 5.24
• TPSA: 195.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.89
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid (CID 67146175) is [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid is COCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCOC)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is NMMUIMXDTKSYJT-UYDQTSAYSA-N. The full InChI is InChI=1S/C40H50N8O8/c1-46(40(52)53)34(18-22-55-3)38(50)48-20-6-8-33(48)36-42-24-31(44-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)30-23-41-35(43-30)32-7-5-19-47(32)37(49)29(17-21-54-2)45-39(51)56-4/h9-16,23-24,29,32-34H,5-8,17-22H2,1-4H3,(H,41,43)(H,42,44)(H,45,51)(H,52,53)/t29-,32-,33-,34-/m0/s1.

What are the key properties of [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 770.89 g/mol, XLogP of 5.24, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67146175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).