methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate

C39H38N4O3 — CID 164588530

IUPACmethyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)n(C)c3ccc(N(C)C)cc32)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H38N4O3/c1-41(2)33-24-25-35-36(27-33)43(38(45)42(35)3)32-22-20-28(21-23-32)26-34(37(44)46-4)40-39(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25,27,34,40H,26H2,1-4H3/t34-/m0/s1
InChIKeyCWCDSZGMDAXGHN-UMSFTDKQSA-N
MW610.76 g/mol
LogP6.06
Rot. Bonds10

About methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate

methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate (PubChem CID 164588530) has the molecular formula C39H38N4O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate
PubChem CID164588530
Molecular FormulaC39H38N4O3
Molecular Weight610.76 g/mol
Exact Mass610.29
IUPAC Namemethyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)n(C)c3ccc(N(C)C)cc32)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H38N4O3/c1-41(2)33-24-25-35-36(27-33)43(38(45)42(35)3)32-22-20-28(21-23-32)26-34(37(44)46-4)40-39(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25,27,34,40H,26H2,1-4H3/t34-/m0/s1
InChIKeyCWCDSZGMDAXGHN-UMSFTDKQSA-N
XLogP6.06
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 56.06
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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Related Compounds

methyl 3-[4-[5-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate
CID 175299401
methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate
CID 174152863
methyl (2S)-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate
CID 164588658
(2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69202266
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 10153490
methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 164588614
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 10129419
methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86760630
methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
CID 18142239
methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91084433

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate (CID 164588530) is methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate is COC(=O)[C@H](Cc1ccc(-n2c(=O)n(C)c3ccc(N(C)C)cc32)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate?
The InChIKey is CWCDSZGMDAXGHN-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H38N4O3/c1-41(2)33-24-25-35-36(27-33)43(38(45)42(35)3)32-22-20-28(21-23-32)26-34(37(44)46-4)40-39(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25,27,34,40H,26H2,1-4H3/t34-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate?
methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate has a molecular weight of 610.76 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[6-(dimethylamino)-3-methyl-2-oxobenzimidazol-1-yl]phenyl]-2-(tritylamino)propanoate is sourced from PubChem (CID 164588530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).