[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate

C35H37NO4 — CID 41300137

IUPAC[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C35H37NO4/c1-23-7-9-28(10-8-23)32(37)22-40-34(39)31(18-24-5-3-2-4-6-24)36-33(38)29-11-13-30(14-12-29)35-19-25-15-26(20-35)17-27(16-25)21-35/h2-14,25-27,31H,15-22H2,1H3,(H,36,38)/t25?,26?,27?,31-,35?/m0/s1
InChIKeyDCLVWTABLLLNKD-XCMLUUNSSA-N
MW535.68 g/mol
LogP6.23
Rot. Bonds9

About [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate

[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 41300137) has the molecular formula C35H37NO4 and a molecular weight of 535.68 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate
PubChem CID41300137
Molecular FormulaC35H37NO4
Molecular Weight535.68 g/mol
Exact Mass535.27
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C35H37NO4/c1-23-7-9-28(10-8-23)32(37)22-40-34(39)31(18-24-5-3-2-4-6-24)36-33(38)29-11-13-30(14-12-29)35-19-25-15-26(20-35)17-27(16-25)21-35/h2-14,25-27,31H,15-22H2,1H3,(H,36,38)/t25?,26?,27?,31-,35?/m0/s1
InChIKeyDCLVWTABLLLNKD-XCMLUUNSSA-N
XLogP6.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate (CID 41300137) is [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate is Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is DCLVWTABLLLNKD-XCMLUUNSSA-N. The full InChI is InChI=1S/C35H37NO4/c1-23-7-9-28(10-8-23)32(37)22-40-34(39)31(18-24-5-3-2-4-6-24)36-33(38)29-11-13-30(14-12-29)35-19-25-15-26(20-35)17-27(16-25)21-35/h2-14,25-27,31H,15-22H2,1H3,(H,36,38)/t25?,26?,27?,31-,35?/m0/s1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate?
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 535.68 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 41300137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).