2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid

C35H40N2O5 — CID 10099504

IUPAC2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(Cc1cccc2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C35H40N2O5/c1-35(21-27-12-7-11-26-10-5-6-13-30(26)27,33(40)37(22-31(38)39)15-14-23-8-3-2-4-9-23)36-34(41)42-32-28-17-24-16-25(19-28)20-29(32)18-24/h2-13,24-25,28-29,32H,14-22H2,1H3,(H,36,41)(H,38,39)
InChIKeyDDMOESJKCONAST-UHFFFAOYSA-N
MW568.71 g/mol
LogP5.85
Rot. Bonds10

About 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid

2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 10099504) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid
PubChem CID10099504
Molecular FormulaC35H40N2O5
Molecular Weight568.71 g/mol
Exact Mass568.29
IUPAC Name2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(Cc1cccc2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C35H40N2O5/c1-35(21-27-12-7-11-26-10-5-6-13-30(26)27,33(40)37(22-31(38)39)15-14-23-8-3-2-4-9-23)36-34(41)42-32-28-17-24-16-25(19-28)20-29(32)18-24/h2-13,24-25,28-29,32H,14-22H2,1H3,(H,36,41)(H,38,39)
InChIKeyDDMOESJKCONAST-UHFFFAOYSA-N
XLogP5.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid (CID 10099504) is 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid is CC(Cc1cccc2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is DDMOESJKCONAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-35(21-27-12-7-11-26-10-5-6-13-30(26)27,33(40)37(22-31(38)39)15-14-23-8-3-2-4-9-23)36-34(41)42-32-28-17-24-16-25(19-28)20-29(32)18-24/h2-13,24-25,28-29,32H,14-22H2,1H3,(H,36,41)(H,38,39).
What are the key properties of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid?
2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 568.71 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 10099504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).