methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C42H42N10O6 — CID 46918048

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N[C@@H](C)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cn2)[nH]1)c1ccccc1
InChIInChI=1S/C42H42N10O6/c1-25(47-39(53)35(50-41(55)57-2)28-11-6-4-7-12-28)37-45-24-33(49-37)32-23-43-30(21-44-32)26-16-18-27(19-17-26)31-22-46-38(48-31)34-15-10-20-52(34)40(54)36(51-42(56)58-3)29-13-8-5-9-14-29/h4-9,11-14,16-19,21-25,34-36H,10,15,20H2,1-3H3,(H,45,49)(H,46,48)(H,47,53)(H,50,55)(H,51,56)/t25-,34-,35+,36+/m0/s1
InChIKeyLPCUNEKIRLUJMA-QSNRWILYSA-N
MW782.86 g/mol
LogP5.96
Rot. Bonds12

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

methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 46918048) has the molecular formula C42H42N10O6 and a molecular weight of 782.86 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID46918048
Molecular FormulaC42H42N10O6
Molecular Weight782.86 g/mol
Exact Mass782.33
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N[C@@H](C)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cn2)[nH]1)c1ccccc1
InChIInChI=1S/C42H42N10O6/c1-25(47-39(53)35(50-41(55)57-2)28-11-6-4-7-12-28)37-45-24-33(49-37)32-23-43-30(21-44-32)26-16-18-27(19-17-26)31-22-46-38(48-31)34-15-10-20-52(34)40(54)36(51-42(56)58-3)29-13-8-5-9-14-29/h4-9,11-14,16-19,21-25,34-36H,10,15,20H2,1-3H3,(H,45,49)(H,46,48)(H,47,53)(H,50,55)(H,51,56)/t25-,34-,35+,36+/m0/s1
InChIKeyLPCUNEKIRLUJMA-QSNRWILYSA-N
XLogP5.96
TPSA209.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.86
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 70986198
methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 74409532
methyl N-[2-oxo-1-phenyl-2-[2-[5-(4-propan-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 90740119
formamide;methyl N-[(1R)-2-[[(1S)-1-[5-[2-[4-[2-[(2S)-1-(2-methoxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 143630830
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(dimethylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 90896764
[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 67460645
tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70862852
methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126647097
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118569549
tert-butyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59166364
methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449618
methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 58490366

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 46918048) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N[C@@H](C)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cn2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is LPCUNEKIRLUJMA-QSNRWILYSA-N. The full InChI is InChI=1S/C42H42N10O6/c1-25(47-39(53)35(50-41(55)57-2)28-11-6-4-7-12-28)37-45-24-33(49-37)32-23-43-30(21-44-32)26-16-18-27(19-17-26)31-22-46-38(48-31)34-15-10-20-52(34)40(54)36(51-42(56)58-3)29-13-8-5-9-14-29/h4-9,11-14,16-19,21-25,34-36H,10,15,20H2,1-3H3,(H,45,49)(H,46,48)(H,47,53)(H,50,55)(H,51,56)/t25-,34-,35+,36+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 782.86 g/mol, XLogP of 5.96, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 46918048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).