tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate

C40H50N8O6 — CID 66620368

IUPACtert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(CN5CCCC(NC(=O)OC(C)(C)C)C5=O)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H50N8O6/c1-24(2)34(46-38(51)53-6)37(50)48-20-8-10-32(48)35-42-22-31(44-35)28-17-13-26(14-18-28)25-11-15-27(16-12-25)30-21-41-33(43-30)23-47-19-7-9-29(36(47)49)45-39(52)54-40(3,4)5/h11-18,21-22,24,29,32,34H,7-10,19-20,23H2,1-6H3,(H,41,43)(H,42,44)(H,45,52)(H,46,51)/t29?,32-,34?/m1/s1
InChIKeyPGPZXQGGYOCHAY-IUTZRQRSSA-N
MW738.89 g/mol
LogP6.19
Rot. Bonds10

About tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate

tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate (PubChem CID 66620368) has the molecular formula C40H50N8O6 and a molecular weight of 738.89 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
PubChem CID66620368
Molecular FormulaC40H50N8O6
Molecular Weight738.89 g/mol
Exact Mass738.39
IUPAC Nametert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(CN5CCCC(NC(=O)OC(C)(C)C)C5=O)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H50N8O6/c1-24(2)34(46-38(51)53-6)37(50)48-20-8-10-32(48)35-42-22-31(44-35)28-17-13-26(14-18-28)25-11-15-27(16-12-25)30-21-41-33(43-30)23-47-19-7-9-29(36(47)49)45-39(52)54-40(3,4)5/h11-18,21-22,24,29,32,34H,7-10,19-20,23H2,1-6H3,(H,41,43)(H,42,44)(H,45,52)(H,46,51)/t29?,32-,34?/m1/s1
InChIKeyPGPZXQGGYOCHAY-IUTZRQRSSA-N
XLogP6.19
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
CID 66621082
methyl N-[(2R)-1-[2-[5-[4-[4-[2-[(3-amino-2-oxopiperidin-1-yl)methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620099
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
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-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[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;dihydrochloride
CID 73265470
methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
CID 70640755
trideuteriomethyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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 169436989
methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163436385
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140664405
methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86573170
[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 154015533
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611383

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate (CID 66620368) is tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(CN5CCCC(NC(=O)OC(C)(C)C)C5=O)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?
The InChIKey is PGPZXQGGYOCHAY-IUTZRQRSSA-N. The full InChI is InChI=1S/C40H50N8O6/c1-24(2)34(46-38(51)53-6)37(50)48-20-8-10-32(48)35-42-22-31(44-35)28-17-13-26(14-18-28)25-11-15-27(16-12-25)30-21-41-33(43-30)23-47-19-7-9-29(36(47)49)45-39(52)54-40(3,4)5/h11-18,21-22,24,29,32,34H,7-10,19-20,23H2,1-6H3,(H,41,43)(H,42,44)(H,45,52)(H,46,51)/t29?,32-,34?/m1/s1.
What are the key properties of tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?
tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate has a molecular weight of 738.89 g/mol, XLogP of 6.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 66620368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).