methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H46N8O8 — CID 46892645

IUPACmethyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cnc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)o2)ccc1C)c1ccccc1
InChIInChI=1S/C46H46N8O8/c1-27-18-19-30(24-33(27)50-41(55)36-17-11-23-54(36)44(57)39(52-46(59)61-3)29-14-8-5-9-15-29)37-26-47-42(62-37)31-20-21-32-34(25-31)49-40(48-32)35-16-10-22-53(35)43(56)38(51-45(58)60-2)28-12-6-4-7-13-28/h4-9,12-15,18-21,24-26,35-36,38-39H,10-11,16-17,22-23H2,1-3H3,(H,48,49)(H,50,55)(H,51,58)(H,52,59)/t35-,36-,38+,39+/m0/s1
InChIKeyKHKXTFSPJYXQJW-AOGKYIGRSA-N
MW838.92 g/mol
LogP6.98
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 46892645) has the molecular formula C46H46N8O8 and a molecular weight of 838.92 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID46892645
Molecular FormulaC46H46N8O8
Molecular Weight838.92 g/mol
Exact Mass838.34
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cnc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)o2)ccc1C)c1ccccc1
InChIInChI=1S/C46H46N8O8/c1-27-18-19-30(24-33(27)50-41(55)36-17-11-23-54(36)44(57)39(52-46(59)61-3)29-14-8-5-9-15-29)37-26-47-42(62-37)31-20-21-32-34(25-31)49-40(48-32)35-16-10-22-53(35)43(56)38(51-45(58)60-2)28-12-6-4-7-13-28/h4-9,12-15,18-21,24-26,35-36,38-39H,10-11,16-17,22-23H2,1-3H3,(H,48,49)(H,50,55)(H,51,58)(H,52,59)/t35-,36-,38+,39+/m0/s1
InChIKeyKHKXTFSPJYXQJW-AOGKYIGRSA-N
XLogP6.98
TPSA201.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.92
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 46892645) is methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cnc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)o2)ccc1C)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is KHKXTFSPJYXQJW-AOGKYIGRSA-N. The full InChI is InChI=1S/C46H46N8O8/c1-27-18-19-30(24-33(27)50-41(55)36-17-11-23-54(36)44(57)39(52-46(59)61-3)29-14-8-5-9-15-29)37-26-47-42(62-37)31-20-21-32-34(25-31)49-40(48-32)35-16-10-22-53(35)43(56)38(51-45(58)60-2)28-12-6-4-7-13-28/h4-9,12-15,18-21,24-26,35-36,38-39H,10-11,16-17,22-23H2,1-3H3,(H,48,49)(H,50,55)(H,51,58)(H,52,59)/t35-,36-,38+,39+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 838.92 g/mol, XLogP of 6.98, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 46892645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).