methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H47ClN8O7S — CID 118467050

About methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 118467050) has the molecular formula C47H47ClN8O7S and a molecular weight of 903.46 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 118467050
• Molecular Formula: C47H47ClN8O7S
• Molecular Weight: 903.46 g/mol
• Exact Mass: 902.30
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](S(C)=O)CN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)c(Cl)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H47ClN8O7S/c1-62-46(59)52-39(31-11-6-4-7-12-31)44(57)55-24-10-15-36(55)43-51-38(41(48)54-43)33-22-18-29(19-23-33)28-16-20-30(21-17-28)35-26-49-42(50-35)37-25-34(64(3)61)27-56(37)45(58)40(53-47(60)63-2)32-13-8-5-9-14-32/h4-9,11-14,16-23,26,34,36-37,39-40H,10,15,24-25,27H2,1-3H3,(H,49,50)(H,51,54)(H,52,59)(H,53,60)/t34-,36-,37-,39-,40+,64?/m0/s1
• InChIKey: NKTRGILHWGACSI-OAXQRHGISA-N
• XLogP: 7.67
• TPSA: 191.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.46
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 118467050) is methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](S(C)=O)CN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)c(Cl)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is NKTRGILHWGACSI-OAXQRHGISA-N. The full InChI is InChI=1S/C47H47ClN8O7S/c1-62-46(59)52-39(31-11-6-4-7-12-31)44(57)55-24-10-15-36(55)43-51-38(41(48)54-43)33-22-18-29(19-23-33)28-16-20-30(21-17-28)35-26-49-42(50-35)37-25-34(64(3)61)27-56(37)45(58)40(53-47(60)63-2)32-13-8-5-9-14-32/h4-9,11-14,16-23,26,34,36-37,39-40H,10,15,24-25,27H2,1-3H3,(H,49,50)(H,51,54)(H,52,59)(H,53,60)/t34-,36-,37-,39-,40+,64?/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 903.46 g/mol, XLogP of 7.67, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfinylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 118467050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).