methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate

C41H42N6O4 — CID 132534796

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cccc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)c1
InChIInChI=1S/C41H42N6O4/c1-50-39(48)37(22-35-26-42-28-45-35)43-24-30-13-12-14-31(21-30)25-44-38(40(49)51-2)23-36-27-47(29-46-36)41(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-21,26-29,37-38,43-44H,22-25H2,1-2H3,(H,42,45)/t37-,38-/m0/s1
InChIKeyAZIHHOCBCFYNDH-UWXQCODUSA-N
MW682.82 g/mol
LogP5.19
Rot. Bonds16

About methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate (PubChem CID 132534796) has the molecular formula C41H42N6O4 and a molecular weight of 682.82 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate
PubChem CID132534796
Molecular FormulaC41H42N6O4
Molecular Weight682.82 g/mol
Exact Mass682.33
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cccc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)c1
InChIInChI=1S/C41H42N6O4/c1-50-39(48)37(22-35-26-42-28-45-35)43-24-30-13-12-14-31(21-30)25-44-38(40(49)51-2)23-36-27-47(29-46-36)41(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-21,26-29,37-38,43-44H,22-25H2,1-2H3,(H,42,45)/t37-,38-/m0/s1
InChIKeyAZIHHOCBCFYNDH-UWXQCODUSA-N
XLogP5.19
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 142630558
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate
CID 139821931
2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
CID 67422629
2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
CID 11607197
2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 68603759
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate (CID 132534796) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate is COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cccc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate?
The InChIKey is AZIHHOCBCFYNDH-UWXQCODUSA-N. The full InChI is InChI=1S/C41H42N6O4/c1-50-39(48)37(22-35-26-42-28-45-35)43-24-30-13-12-14-31(21-30)25-44-38(40(49)51-2)23-36-27-47(29-46-36)41(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-21,26-29,37-38,43-44H,22-25H2,1-2H3,(H,42,45)/t37-,38-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate has a molecular weight of 682.82 g/mol, XLogP of 5.19, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate is sourced from PubChem (CID 132534796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).