methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate

C38H42N2O4 — CID 139992299

IUPACmethyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc2c(-c3c(C4=N[C@@H](C(C)(C)C)CO4)ccc4ccccc34)c(C3=N[C@@H](C(C)(C)C)CO3)ccc2c1
InChIInChI=1S/C38H42N2O4/c1-22(36(41)42-8)24-14-16-27-25(19-24)15-18-29(35-40-31(21-44-35)38(5,6)7)33(27)32-26-12-10-9-11-23(26)13-17-28(32)34-39-30(20-43-34)37(2,3)4/h9-19,22,30-31H,20-21H2,1-8H3/t22-,30+,31+/m0/s1
InChIKeyNAGQXZNKWPUBJZ-PWUXPHIYSA-N
MW590.76 g/mol
LogP8.32
Rot. Bonds5

About methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate

methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate (PubChem CID 139992299) has the molecular formula C38H42N2O4 and a molecular weight of 590.76 g/mol. Its IUPAC name is methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate
PubChem CID139992299
Molecular FormulaC38H42N2O4
Molecular Weight590.76 g/mol
Exact Mass590.31
IUPAC Namemethyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc2c(-c3c(C4=N[C@@H](C(C)(C)C)CO4)ccc4ccccc34)c(C3=N[C@@H](C(C)(C)C)CO3)ccc2c1
InChIInChI=1S/C38H42N2O4/c1-22(36(41)42-8)24-14-16-27-25(19-24)15-18-29(35-40-31(21-44-35)38(5,6)7)33(27)32-26-12-10-9-11-23(26)13-17-28(32)34-39-30(20-43-34)37(2,3)4/h9-19,22,30-31H,20-21H2,1-8H3/t22-,30+,31+/m0/s1
InChIKeyNAGQXZNKWPUBJZ-PWUXPHIYSA-N
XLogP8.32
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate with MolForge

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Related Compounds

(4R)-4-tert-butyl-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
CID 146025915
(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole
CID 71474923
(4S)-4-tert-butyl-2-[8-[8-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-1-yl]-4,5-dihydro-1,3-oxazole
CID 11092372
methyl 2-(3,4-diphenylphenyl)propanoate
CID 139706154
methyl 2-(6-fluoronaphthalen-2-yl)propanoate
CID 70591707
methyl 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
CID 21412612
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948
hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
CID 21439154
(2R)-2-naphthalen-2-ylpropanamide
CID 101175106
methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate
CID 142761850
ethyl 2-(5-methoxynaphthalen-2-yl)propanoate
CID 138986784
naphthalen-1-yl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104194

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate (CID 139992299) is methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate is COC(=O)[C@@H](C)c1ccc2c(-c3c(C4=N[C@@H](C(C)(C)C)CO4)ccc4ccccc34)c(C3=N[C@@H](C(C)(C)C)CO3)ccc2c1.
What is the InChIKey of methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate?
The InChIKey is NAGQXZNKWPUBJZ-PWUXPHIYSA-N. The full InChI is InChI=1S/C38H42N2O4/c1-22(36(41)42-8)24-14-16-27-25(19-24)15-18-29(35-40-31(21-44-35)38(5,6)7)33(27)32-26-12-10-9-11-23(26)13-17-28(32)34-39-30(20-43-34)37(2,3)4/h9-19,22,30-31H,20-21H2,1-8H3/t22-,30+,31+/m0/s1.
What are the key properties of methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate?
methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate has a molecular weight of 590.76 g/mol, XLogP of 8.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate is sourced from PubChem (CID 139992299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).