methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C45H52N8O7S — CID 122187844

IUPACmethyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CS(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C45H52N8O7S/c1-28(2)39(51-45(57)60-4)43(55)53-23-9-13-38(53)41-47-25-35(49-41)33-20-16-31(17-21-33)30-14-18-32(19-15-30)34-24-46-40(48-34)37-12-8-22-52(37)42(54)36(50-44(56)59-3)27-61(58)26-29-10-6-5-7-11-29/h5-7,10-11,14-21,24-25,28,36-39H,8-9,12-13,22-23,26-27H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t36-,37-,38-,39-,61?/m0/s1
InChIKeyZBKGRBCREBUGAC-UYZDAZDMSA-N
MW849.03 g/mol
LogP6.51
Rot. Bonds14

About methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 122187844) has the molecular formula C45H52N8O7S and a molecular weight of 849.03 g/mol. Its IUPAC name is methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID122187844
Molecular FormulaC45H52N8O7S
Molecular Weight849.03 g/mol
Exact Mass848.37
IUPAC Namemethyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CS(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C45H52N8O7S/c1-28(2)39(51-45(57)60-4)43(55)53-23-9-13-38(53)41-47-25-35(49-41)33-20-16-31(17-21-33)30-14-18-32(19-15-30)34-24-46-40(48-34)37-12-8-22-52(37)42(54)36(50-44(56)59-3)27-61(58)26-29-10-6-5-7-11-29/h5-7,10-11,14-21,24-25,28,36-39H,8-9,12-13,22-23,26-27H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t36-,37-,38-,39-,61?/m0/s1
InChIKeyZBKGRBCREBUGAC-UYZDAZDMSA-N
XLogP6.51
TPSA191.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.03
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 122187844) is methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](CS(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZBKGRBCREBUGAC-UYZDAZDMSA-N. The full InChI is InChI=1S/C45H52N8O7S/c1-28(2)39(51-45(57)60-4)43(55)53-23-9-13-38(53)41-47-25-35(49-41)33-20-16-31(17-21-33)30-14-18-32(19-15-30)34-24-46-40(48-34)37-12-8-22-52(37)42(54)36(50-44(56)59-3)27-61(58)26-29-10-6-5-7-11-29/h5-7,10-11,14-21,24-25,28,36-39H,8-9,12-13,22-23,26-27H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t36-,37-,38-,39-,61?/m0/s1.
What are the key properties of methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 849.03 g/mol, XLogP of 6.51, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-3-benzylsulfinyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122187844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).