2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid

C41H39N3O4 — CID 66650554

IUPAC2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid
SMILESCNC(=O)c1ccc2cc([C@](O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C(=O)O)C(C)(C)C)ccc2c1
InChIInChI=1S/C41H39N3O4/c1-39(2,3)36(38(46)47)41(48,34-23-22-28-24-30(37(45)42-4)21-20-29(28)25-34)35-26-44(27-43-35)40(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-27,36,48H,1-4H3,(H,42,45)(H,46,47)/t36?,41-/m0/s1
InChIKeyXVQXWXDNTXATPU-UNNQYVMBSA-N
MW637.78 g/mol
LogP7.22
Rot. Bonds9

About 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid

2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid (PubChem CID 66650554) has the molecular formula C41H39N3O4 and a molecular weight of 637.78 g/mol. Its IUPAC name is 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid
PubChem CID66650554
Molecular FormulaC41H39N3O4
Molecular Weight637.78 g/mol
Exact Mass637.29
IUPAC Name2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid
SMILESCNC(=O)c1ccc2cc([C@](O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C(=O)O)C(C)(C)C)ccc2c1
InChIInChI=1S/C41H39N3O4/c1-39(2,3)36(38(46)47)41(48,34-23-22-28-24-30(37(45)42-4)21-20-29(28)25-34)35-26-44(27-43-35)40(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-27,36,48H,1-4H3,(H,42,45)(H,46,47)/t36?,41-/m0/s1
InChIKeyXVQXWXDNTXATPU-UNNQYVMBSA-N
XLogP7.22
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 66650487
propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
CID 57465811
2-methyl-1-(6-phenylnaphthalen-2-yl)-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 18769087
1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 54088169
ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
CID 141215606
5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide
CID 18668576
methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate
CID 18769130
6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide
CID 140549581
1-(6-ethenylnaphthalen-2-yl)-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol;1-(6-ethylnaphthalen-2-yl)-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 22018363
methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate
CID 59168928
N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide
CID 18668639
ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate
CID 86715408

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid (CID 66650554) is 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid is CNC(=O)c1ccc2cc([C@](O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C(=O)O)C(C)(C)C)ccc2c1.
What is the InChIKey of 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid?
The InChIKey is XVQXWXDNTXATPU-UNNQYVMBSA-N. The full InChI is InChI=1S/C41H39N3O4/c1-39(2,3)36(38(46)47)41(48,34-23-22-28-24-30(37(45)42-4)21-20-29(28)25-34)35-26-44(27-43-35)40(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-27,36,48H,1-4H3,(H,42,45)(H,46,47)/t36?,41-/m0/s1.
What are the key properties of 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid?
2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid has a molecular weight of 637.78 g/mol, XLogP of 7.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66650554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).