ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate

C37H44N2O5 — CID 11758236

IUPACethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate
SMILESCCOC(=O)CN(CCc1ccccc1)C(=O)C(C)(Cc1ccc2ccccc2c1)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H44N2O5/c1-3-43-33(40)24-39(16-15-25-9-5-4-6-10-25)35(41)37(2,23-26-13-14-29-11-7-8-12-30(29)18-26)38-36(42)44-34-31-19-27-17-28(21-31)22-32(34)20-27/h4-14,18,27-28,31-32,34H,3,15-17,19-24H2,1-2H3,(H,38,42)
InChIKeyCYVWHNWFKIUGCL-UHFFFAOYSA-N
MW596.77 g/mol
LogP6.33
Rot. Bonds11

About ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate

ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate (PubChem CID 11758236) has the molecular formula C37H44N2O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate
PubChem CID11758236
Molecular FormulaC37H44N2O5
Molecular Weight596.77 g/mol
Exact Mass596.33
IUPAC Nameethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate
SMILESCCOC(=O)CN(CCc1ccccc1)C(=O)C(C)(Cc1ccc2ccccc2c1)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H44N2O5/c1-3-43-33(40)24-39(16-15-25-9-5-4-6-10-25)35(41)37(2,23-26-13-14-29-11-7-8-12-30(29)18-26)38-36(42)44-34-31-19-27-17-28(21-31)22-32(34)20-27/h4-14,18,27-28,31-32,34H,3,15-17,19-24H2,1-2H3,(H,38,42)
InChIKeyCYVWHNWFKIUGCL-UHFFFAOYSA-N
XLogP6.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate with MolForge

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Related Compounds

2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 15200049
2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 10071677
methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate
CID 10526249
ethyl 2-[ethyl-(2-naphthalen-2-ylacetyl)amino]acetate
CID 78901900
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl (2R)-2-[(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-3-phenylpropanoate
CID 102009919
ethyl 3-[benzyl(naphthalen-2-ylcarbamoyl)amino]propanoate
CID 3845374
ethyl 3-[2-phenylethyl(propanoyl)amino]propanoate
CID 20621418
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl] carbamate
CID 67871942
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
ethyl 2-(naphthalene-2-carbonylamino)prop-2-enoate
CID 167435011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate?
The IUPAC name of ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate (CID 11758236) is ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate is CCOC(=O)CN(CCc1ccccc1)C(=O)C(C)(Cc1ccc2ccccc2c1)NC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate?
The InChIKey is CYVWHNWFKIUGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O5/c1-3-43-33(40)24-39(16-15-25-9-5-4-6-10-25)35(41)37(2,23-26-13-14-29-11-7-8-12-30(29)18-26)38-36(42)44-34-31-19-27-17-28(21-31)22-32(34)20-27/h4-14,18,27-28,31-32,34H,3,15-17,19-24H2,1-2H3,(H,38,42).
What are the key properties of ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate?
ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate has a molecular weight of 596.77 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate is sourced from PubChem (CID 11758236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).