[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C46H45ClN8O6S — CID 126506018

About [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 126506018) has the molecular formula C46H45ClN8O6S and a molecular weight of 873.44 g/mol. Its IUPAC name is [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 126506018
• Molecular Formula: C46H45ClN8O6S
• Molecular Weight: 873.44 g/mol
• Exact Mass: 872.29
• IUPAC Name: [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)c(Cl)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H45ClN8O6S/c1-61-46(60)52-39(31-12-7-4-8-13-31)43(56)54-23-9-14-35(54)42-50-37(40(47)53-42)32-21-17-28(18-22-32)27-15-19-29(20-16-27)34-25-48-41(49-34)36-24-33(62-2)26-55(36)44(57)38(51-45(58)59)30-10-5-3-6-11-30/h3-8,10-13,15-22,25,33,35-36,38-39,51H,9,14,23-24,26H2,1-2H3,(H,48,49)(H,50,53)(H,52,60)(H,58,59)/t33-,35?,36-,38-,39?/m0/s1
• InChIKey: NQNNZDLKNSPLCI-AOLPWZFZSA-N
• XLogP: 8.56
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.44
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 126506018) is [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is COC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)c(Cl)[nH]1)c1ccccc1.

What is the InChIKey of [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is NQNNZDLKNSPLCI-AOLPWZFZSA-N. The full InChI is InChI=1S/C46H45ClN8O6S/c1-61-46(60)52-39(31-12-7-4-8-13-31)43(56)54-23-9-14-35(54)42-50-37(40(47)53-42)32-21-17-28(18-22-32)27-15-19-29(20-16-27)34-25-48-41(49-34)36-24-33(62-2)26-55(36)44(57)38(51-45(58)59)30-10-5-3-6-11-30/h3-8,10-13,15-22,25,33,35-36,38-39,51H,9,14,23-24,26H2,1-2H3,(H,48,49)(H,50,53)(H,52,60)(H,58,59)/t33-,35?,36-,38-,39?/m0/s1.

What are the key properties of [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 873.44 g/mol, XLogP of 8.56, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 126506018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).