methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate

C46H50N8O6S2 — CID 59668997

About methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate

methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate (PubChem CID 59668997) has the molecular formula C46H50N8O6S2 and a molecular weight of 875.09 g/mol. Its IUPAC name is methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate
• PubChem CID: 59668997
• Molecular Formula: C46H50N8O6S2
• Molecular Weight: 875.09 g/mol
• Exact Mass: 874.33
• IUPAC Name: methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@@H](Cc5cccs5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)Cc1cccs1
• InChI: InChI=1S/C46H50N8O6S2/c1-59-45(57)49-33(23-35-7-5-21-61-35)25-41(55)53-19-3-9-39(53)43-47-27-37(51-43)31-15-11-29(12-16-31)30-13-17-32(18-14-30)38-28-48-44(52-38)40-10-4-20-54(40)42(56)26-34(50-46(58)60-2)24-36-8-6-22-62-36/h5-8,11-18,21-22,27-28,33-34,39-40H,3-4,9-10,19-20,23-26H2,1-2H3,(H,47,51)(H,48,52)(H,49,57)(H,50,58)/t33-,34-,39+,40+/m1/s1
• InChIKey: LEFYTTROCUDVEK-HVPIWBAOSA-N
• XLogP: 8.30
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.09
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate (CID 59668997) is methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate is COC(=O)N[C@@H](CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@@H](Cc5cccs5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)Cc1cccs1.

What is the InChIKey of methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate?

The InChIKey is LEFYTTROCUDVEK-HVPIWBAOSA-N. The full InChI is InChI=1S/C46H50N8O6S2/c1-59-45(57)49-33(23-35-7-5-21-61-35)25-41(55)53-19-3-9-39(53)43-47-27-37(51-43)31-15-11-29(12-16-31)30-13-17-32(18-14-30)38-28-48-44(52-38)40-10-4-20-54(40)42(56)26-34(50-46(58)60-2)24-36-8-6-22-62-36/h5-8,11-18,21-22,27-28,33-34,39-40H,3-4,9-10,19-20,23-26H2,1-2H3,(H,47,51)(H,48,52)(H,49,57)(H,50,58)/t33-,34-,39+,40+/m1/s1.

What are the key properties of methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate?

methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate has a molecular weight of 875.09 g/mol, XLogP of 8.30, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate is sourced from PubChem (CID 59668997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).