methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C48H52N8O6 — CID 126543083

IUPACmethyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Cc6ccccc6)NC(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C48H52N8O6/c1-29(2)42(54-48(60)62-4)46(58)56-23-9-13-41(56)44-50-28-39(52-44)36-21-20-34-25-33(18-19-35(34)26-36)31-14-16-32(17-15-31)38-27-49-43(51-38)40-12-8-22-55(40)45(57)37(53-47(59)61-3)24-30-10-6-5-7-11-30/h5-7,10-11,14-21,25-29,37,40-42H,8-9,12-13,22-24H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,40+,41+,42?/m1/s1
InChIKeyGEZVLVSUPWIMIQ-MMKLOTHESA-N
MW836.99 g/mol
LogP7.96
Rot. Bonds12

About methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 126543083) has the molecular formula C48H52N8O6 and a molecular weight of 836.99 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID126543083
Molecular FormulaC48H52N8O6
Molecular Weight836.99 g/mol
Exact Mass836.40
IUPAC Namemethyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Cc6ccccc6)NC(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C48H52N8O6/c1-29(2)42(54-48(60)62-4)46(58)56-23-9-13-41(56)44-50-28-39(52-44)36-21-20-34-25-33(18-19-35(34)26-36)31-14-16-32(17-15-31)38-27-49-43(51-38)40-12-8-22-55(40)45(57)37(53-47(59)61-3)24-30-10-6-5-7-11-30/h5-7,10-11,14-21,25-29,37,40-42H,8-9,12-13,22-24H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,40+,41+,42?/m1/s1
InChIKeyGEZVLVSUPWIMIQ-MMKLOTHESA-N
XLogP7.96
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.99
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134422081
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611441
methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59610206
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 126543158
methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67681765
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 70142245
methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 76758946
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121258382
methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 129108496
methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46221717
(3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid
CID 59372530
[1-[2-[5-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 152745044

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 126543083) is methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Cc6ccccc6)NC(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GEZVLVSUPWIMIQ-MMKLOTHESA-N. The full InChI is InChI=1S/C48H52N8O6/c1-29(2)42(54-48(60)62-4)46(58)56-23-9-13-41(56)44-50-28-39(52-44)36-21-20-34-25-33(18-19-35(34)26-36)31-14-16-32(17-15-31)38-27-49-43(51-38)40-12-8-22-55(40)45(57)37(53-47(59)61-3)24-30-10-6-5-7-11-30/h5-7,10-11,14-21,25-29,37,40-42H,8-9,12-13,22-24H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,40+,41+,42?/m1/s1.
What are the key properties of methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 836.99 g/mol, XLogP of 7.96, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 126543083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).