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

C34H35N5O2 — CID 155530715

IUPACmethyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)ccn1
InChIInChI=1S/C34H35N5O2/c1-38(2)31-19-20-35-29(21-31)23-36-32(33(40)41-3)22-30-24-39(25-37-30)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-21,24-25,32,36H,22-23H2,1-3H3/t32-/m0/s1
InChIKeyKWEWTRANJHEQQI-YTTGMZPUSA-N
MW545.69 g/mol
LogP5.06
Rot. Bonds11

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

methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 155530715) has the molecular formula C34H35N5O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID155530715
Molecular FormulaC34H35N5O2
Molecular Weight545.69 g/mol
Exact Mass545.28
IUPAC Namemethyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)ccn1
InChIInChI=1S/C34H35N5O2/c1-38(2)31-19-20-35-29(21-31)23-36-32(33(40)41-3)22-30-24-39(25-37-30)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-21,24-25,32,36H,22-23H2,1-3H3/t32-/m0/s1
InChIKeyKWEWTRANJHEQQI-YTTGMZPUSA-N
XLogP5.06
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate (CID 155530715) is methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)ccn1.
What is the InChIKey of methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is KWEWTRANJHEQQI-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H35N5O2/c1-38(2)31-19-20-35-29(21-31)23-36-32(33(40)41-3)22-30-24-39(25-37-30)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-21,24-25,32,36H,22-23H2,1-3H3/t32-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 545.69 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 155530715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).