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

C35H40N2O5 — CID 10460632

IUPAC2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(Cc1ccc2ccccc2c1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C35H40N2O5/c1-35(21-24-11-12-27-9-5-6-10-28(27)16-24,33(40)37(22-31(38)39)14-13-23-7-3-2-4-8-23)36-34(41)42-32-29-17-25-15-26(19-29)20-30(32)18-25/h2-12,16,25-26,29-30,32H,13-15,17-22H2,1H3,(H,36,41)(H,38,39)
InChIKeyBCUOSLLHFNEMGW-UHFFFAOYSA-N
MW568.71 g/mol
LogP5.85
Rot. Bonds10

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

2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 10460632) 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-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid
PubChem CID10460632
Molecular FormulaC35H40N2O5
Molecular Weight568.71 g/mol
Exact Mass568.29
IUPAC Name2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(Cc1ccc2ccccc2c1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C35H40N2O5/c1-35(21-24-11-12-27-9-5-6-10-28(27)16-24,33(40)37(22-31(38)39)14-13-23-7-3-2-4-8-23)36-34(41)42-32-29-17-25-15-26(19-29)20-30(32)18-25/h2-12,16,25-26,29-30,32H,13-15,17-22H2,1H3,(H,36,41)(H,38,39)
InChIKeyBCUOSLLHFNEMGW-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid (CID 10460632) is 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid is CC(Cc1ccc2ccccc2c1)(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-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is BCUOSLLHFNEMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-35(21-24-11-12-27-9-5-6-10-28(27)16-24,33(40)37(22-31(38)39)14-13-23-7-3-2-4-8-23)36-34(41)42-32-29-17-25-15-26(19-29)20-30(32)18-25/h2-12,16,25-26,29-30,32H,13-15,17-22H2,1H3,(H,36,41)(H,38,39).
What are the key properties of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid?
2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-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-2-ylpropanoyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 10460632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).