tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate

C34H40BrN7O6 — CID 123260236

IUPACtert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@H](Cc3cc(N(C)C)nc(CCC(=O)OC(C)(C)C)n3)NC(=O)OCc3ccccc3)[nH]2)c(Br)c1
InChIInChI=1S/C34H40BrN7O6/c1-34(2,3)48-30(43)15-14-28-37-23(18-29(41-28)42(4)5)17-26(40-33(45)47-20-21-10-8-7-9-11-21)31-36-19-27(39-31)24-13-12-22(16-25(24)35)38-32(44)46-6/h7-13,16,18-19,26H,14-15,17,20H2,1-6H3,(H,36,39)(H,38,44)(H,40,45)/t26-/m0/s1
InChIKeyMOPMIQAZZHCEFN-SANMLTNESA-N
MW722.64 g/mol
LogP6.36
Rot. Bonds12

About tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate

tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate (PubChem CID 123260236) has the molecular formula C34H40BrN7O6 and a molecular weight of 722.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate
PubChem CID123260236
Molecular FormulaC34H40BrN7O6
Molecular Weight722.64 g/mol
Exact Mass721.22
IUPAC Nametert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@H](Cc3cc(N(C)C)nc(CCC(=O)OC(C)(C)C)n3)NC(=O)OCc3ccccc3)[nH]2)c(Br)c1
InChIInChI=1S/C34H40BrN7O6/c1-34(2,3)48-30(43)15-14-28-37-23(18-29(41-28)42(4)5)17-26(40-33(45)47-20-21-10-8-7-9-11-21)31-36-19-27(39-31)24-13-12-22(16-25(24)35)38-32(44)46-6/h7-13,16,18-19,26H,14-15,17,20H2,1-6H3,(H,36,39)(H,38,44)(H,40,45)/t26-/m0/s1
InChIKeyMOPMIQAZZHCEFN-SANMLTNESA-N
XLogP6.36
TPSA160.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.64
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate
CID 140602271
methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 66938539
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59838366
benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76693908
tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate
CID 131736630
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 123651443
benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 58746496
methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155029147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate (CID 123260236) is tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate is COC(=O)Nc1ccc(-c2cnc([C@H](Cc3cc(N(C)C)nc(CCC(=O)OC(C)(C)C)n3)NC(=O)OCc3ccccc3)[nH]2)c(Br)c1.
What is the InChIKey of tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate?
The InChIKey is MOPMIQAZZHCEFN-SANMLTNESA-N. The full InChI is InChI=1S/C34H40BrN7O6/c1-34(2,3)48-30(43)15-14-28-37-23(18-29(41-28)42(4)5)17-26(40-33(45)47-20-21-10-8-7-9-11-21)31-36-19-27(39-31)24-13-12-22(16-25(24)35)38-32(44)46-6/h7-13,16,18-19,26H,14-15,17,20H2,1-6H3,(H,36,39)(H,38,44)(H,40,45)/t26-/m0/s1.
What are the key properties of tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate?
tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate has a molecular weight of 722.64 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate is sourced from PubChem (CID 123260236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).