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

C38H33N3O4 — CID 66650487

IUPAC(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid
SMILESCNC(=O)c1ccc2cc([C@](O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C(=O)O)ccc2c1
InChIInChI=1S/C38H33N3O4/c1-26(36(43)44)38(45,33-21-20-27-22-29(35(42)39-2)19-18-28(27)23-33)34-24-41(25-40-34)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-26,45H,1-2H3,(H,39,42)(H,43,44)/t26?,38-/m0/s1
InChIKeyDUMYJUHEBZOPFN-OKPNAEFXSA-N
MW595.70 g/mol
LogP6.19
Rot. Bonds9

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

(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid (PubChem CID 66650487) has the molecular formula C38H33N3O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid
PubChem CID66650487
Molecular FormulaC38H33N3O4
Molecular Weight595.70 g/mol
Exact Mass595.25
IUPAC Name(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid
SMILESCNC(=O)c1ccc2cc([C@](O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C(=O)O)ccc2c1
InChIInChI=1S/C38H33N3O4/c1-26(36(43)44)38(45,33-21-20-27-22-29(35(42)39-2)19-18-28(27)23-33)34-24-41(25-40-34)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-26,45H,1-2H3,(H,39,42)(H,43,44)/t26?,38-/m0/s1
InChIKeyDUMYJUHEBZOPFN-OKPNAEFXSA-N
XLogP6.19
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 56.19
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

2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid
CID 66650554
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
methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate
CID 18769130
5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide
CID 18668576
ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
CID 141215606
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
6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide
CID 140549581
N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide
CID 18668639
1-(6-ethoxynaphthalen-2-yl)-1-(1H-imidazol-5-yl)-2-methylpropan-1-ol;1-(6-ethoxynaphthalen-2-yl)-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 157221033

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid?
The IUPAC name of (3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid (CID 66650487) is (3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid is CNC(=O)c1ccc2cc([C@](O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C(=O)O)ccc2c1.
What is the InChIKey of (3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid?
The InChIKey is DUMYJUHEBZOPFN-OKPNAEFXSA-N. The full InChI is InChI=1S/C38H33N3O4/c1-26(36(43)44)38(45,33-21-20-27-22-29(35(42)39-2)19-18-28(27)23-33)34-24-41(25-40-34)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-26,45H,1-2H3,(H,39,42)(H,43,44)/t26?,38-/m0/s1.
What are the key properties of (3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid?
(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid has a molecular weight of 595.70 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 66650487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).