methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

C57H62N14O6 — CID 71595111

IUPACmethyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
SMILESCOC(=O)NC[C@H](C(=O)N1C[C@H](n2cc(-c3ccccc3)nn2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@@H](n6cc(-c7ccccc7)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C57H62N14O6/c1-34(2)44(27-60-56(74)76-5)54(72)68-30-42(70-32-47(64-66-70)38-13-9-7-10-14-38)25-49(68)52-58-28-45(61-52)40-21-17-36(18-22-40)37-19-23-41(24-20-37)46-29-59-53(62-46)50-26-43(71-33-48(65-67-71)39-15-11-8-12-16-39)31-69(50)55(73)51(35(3)4)63-57(75)77-6/h7-24,28-29,32-35,42-44,49-51H,25-27,30-31H2,1-6H3,(H,58,61)(H,59,62)(H,60,74)(H,63,75)/t42-,43-,44+,49?,50?,51+/m1/s1
InChIKeyQDMUQDXCRXJGIZ-ZLBPAUMGSA-N
MW1039.21 g/mol
LogP8.69
Rot. Bonds16

About methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (PubChem CID 71595111) has the molecular formula C57H62N14O6 and a molecular weight of 1039.21 g/mol. Its IUPAC name is methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
PubChem CID71595111
Molecular FormulaC57H62N14O6
Molecular Weight1039.21 g/mol
Exact Mass1038.50
IUPAC Namemethyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
SMILESCOC(=O)NC[C@H](C(=O)N1C[C@H](n2cc(-c3ccccc3)nn2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@@H](n6cc(-c7ccccc7)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C57H62N14O6/c1-34(2)44(27-60-56(74)76-5)54(72)68-30-42(70-32-47(64-66-70)38-13-9-7-10-14-38)25-49(68)52-58-28-45(61-52)40-21-17-36(18-22-40)37-19-23-41(24-20-37)46-29-59-53(62-46)50-26-43(71-33-48(65-67-71)39-15-11-8-12-16-39)31-69(50)55(73)51(35(3)4)63-57(75)77-6/h7-24,28-29,32-35,42-44,49-51H,25-27,30-31H2,1-6H3,(H,58,61)(H,59,62)(H,60,74)(H,63,75)/t42-,43-,44+,49?,50?,51+/m1/s1
InChIKeyQDMUQDXCRXJGIZ-ZLBPAUMGSA-N
XLogP8.69
TPSA236.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.21
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118931022
methyl 1-[(3R)-5-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 71594788
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157440673
methyl N-[(2S)-1-[(2S,4R)-2-[4-[4-[4-[2-[(4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158826772
methyl N-[1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457732
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53248399
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89451493
methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 71595349
methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610656
methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77483545
methyl N-[(2S)-1-[(2R)-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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
methyl N-[1-[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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?
The IUPAC name of methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (CID 71595111) is methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.
What is the SMILES notation for methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?
The canonical SMILES for methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is COC(=O)NC[C@H](C(=O)N1C[C@H](n2cc(-c3ccccc3)nn2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@@H](n6cc(-c7ccccc7)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?
The InChIKey is QDMUQDXCRXJGIZ-ZLBPAUMGSA-N. The full InChI is InChI=1S/C57H62N14O6/c1-34(2)44(27-60-56(74)76-5)54(72)68-30-42(70-32-47(64-66-70)38-13-9-7-10-14-38)25-49(68)52-58-28-45(61-52)40-21-17-36(18-22-40)37-19-23-41(24-20-37)46-29-59-53(62-46)50-26-43(71-33-48(65-67-71)39-15-11-8-12-16-39)31-69(50)55(73)51(35(3)4)63-57(75)77-6/h7-24,28-29,32-35,42-44,49-51H,25-27,30-31H2,1-6H3,(H,58,61)(H,59,62)(H,60,74)(H,63,75)/t42-,43-,44+,49?,50?,51+/m1/s1.
What are the key properties of methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?
methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate has a molecular weight of 1039.21 g/mol, XLogP of 8.69, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 71595111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).