methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate

C35H36N4O2 — CID 155531505

IUPACmethyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C35H36N4O2/c1-38(2)32-21-19-27(20-22-32)24-36-33(34(40)41-3)23-31-25-39(26-37-31)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-22,25-26,33,36H,23-24H2,1-3H3/t33-/m0/s1
InChIKeyPZFOLYVVJWXGEL-XIFFEERXSA-N
MW544.70 g/mol
LogP5.66
Rot. Bonds11

About methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate

methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 155531505) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID155531505
Molecular FormulaC35H36N4O2
Molecular Weight544.70 g/mol
Exact Mass544.28
IUPAC Namemethyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C35H36N4O2/c1-38(2)32-21-19-27(20-22-32)24-36-33(34(40)41-3)23-31-25-39(26-37-31)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-22,25-26,33,36H,23-24H2,1-3H3/t33-/m0/s1
InChIKeyPZFOLYVVJWXGEL-XIFFEERXSA-N
XLogP5.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate (CID 155531505) is methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccc(N(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is PZFOLYVVJWXGEL-XIFFEERXSA-N. The full InChI is InChI=1S/C35H36N4O2/c1-38(2)32-21-19-27(20-22-32)24-36-33(34(40)41-3)23-31-25-39(26-37-31)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-22,25-26,33,36H,23-24H2,1-3H3/t33-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 544.70 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(dimethylamino)phenyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 155531505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).