[2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C33H50N4O7 — CID 68751807

IUPAC[2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1c(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cccc1C(C)c1cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cn1
InChIInChI=1S/C33H50N4O7/c1-19(2)26(35-30(40)43-32(7,8)9)28(38)37-16-25(34-18-37)22(6)24-15-13-14-23(21(24)5)17-42-29(39)27(20(3)4)36-31(41)44-33(10,11)12/h13-16,18-20,22,26-27H,17H2,1-12H3,(H,35,40)(H,36,41)/t22?,26-,27?/m0/s1
InChIKeyJTTXRHXHUHLKCB-WHIIENQPSA-N
MW614.78 g/mol
LogP6.13
Rot. Bonds10

About [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 68751807) has the molecular formula C33H50N4O7 and a molecular weight of 614.78 g/mol. Its IUPAC name is [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID68751807
Molecular FormulaC33H50N4O7
Molecular Weight614.78 g/mol
Exact Mass614.37
IUPAC Name[2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1c(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cccc1C(C)c1cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cn1
InChIInChI=1S/C33H50N4O7/c1-19(2)26(35-30(40)43-32(7,8)9)28(38)37-16-25(34-18-37)22(6)24-15-13-14-23(21(24)5)17-42-29(39)27(20(3)4)36-31(41)44-33(10,11)12/h13-16,18-20,22,26-27H,17H2,1-12H3,(H,35,40)(H,36,41)/t22?,26-,27?/m0/s1
InChIKeyJTTXRHXHUHLKCB-WHIIENQPSA-N
XLogP6.13
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.78
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123434799
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22899013
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
[2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118951938
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038382
(4-ethenylphenyl)methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102262416
[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135924267
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 68751807) is [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1c(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cccc1C(C)c1cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cn1.
What is the InChIKey of [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JTTXRHXHUHLKCB-WHIIENQPSA-N. The full InChI is InChI=1S/C33H50N4O7/c1-19(2)26(35-30(40)43-32(7,8)9)28(38)37-16-25(34-18-37)22(6)24-15-13-14-23(21(24)5)17-42-29(39)27(20(3)4)36-31(41)44-33(10,11)12/h13-16,18-20,22,26-27H,17H2,1-12H3,(H,35,40)(H,36,41)/t22?,26-,27?/m0/s1.
What are the key properties of [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 614.78 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 68751807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).