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

C48H50N8O6S2 — CID 56848830

IUPACmethyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](SC)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H50N8O6S2/c1-61-47(59)53-41(33-11-7-5-8-12-33)45(57)55-27-35(63-3)23-39(55)43-49-25-37(51-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-50-44(52-38)40-24-36(64-4)28-56(40)46(58)42(54-48(60)62-2)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42H,23-24,27-28H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t35-,36-,39-,40-,41-,42-/m0/s1
InChIKeyYDFFDLWSWLYAIM-AKTFRGFQSA-N
MW899.11 g/mol
LogP8.34
Rot. Bonds13

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

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 56848830) has the molecular formula C48H50N8O6S2 and a molecular weight of 899.11 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID56848830
Molecular FormulaC48H50N8O6S2
Molecular Weight899.11 g/mol
Exact Mass898.33
IUPAC Namemethyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](SC)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H50N8O6S2/c1-61-47(59)53-41(33-11-7-5-8-12-33)45(57)55-27-35(63-3)23-39(55)43-49-25-37(51-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-50-44(52-38)40-24-36(64-4)28-56(40)46(58)42(54-48(60)62-2)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42H,23-24,27-28H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t35-,36-,39-,40-,41-,42-/m0/s1
InChIKeyYDFFDLWSWLYAIM-AKTFRGFQSA-N
XLogP8.34
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.11
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 56848830) is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](SC)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is YDFFDLWSWLYAIM-AKTFRGFQSA-N. The full InChI is InChI=1S/C48H50N8O6S2/c1-61-47(59)53-41(33-11-7-5-8-12-33)45(57)55-27-35(63-3)23-39(55)43-49-25-37(51-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-50-44(52-38)40-24-36(64-4)28-56(40)46(58)42(54-48(60)62-2)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42H,23-24,27-28H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t35-,36-,39-,40-,41-,42-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 899.11 g/mol, XLogP of 8.34, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 56848830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).