methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate

C27H30N2O3 — CID 20624069

IUPACmethyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)NC(=O)c1ccc(N)cc1-c1cccc2ccccc12
InChIInChI=1S/C27H30N2O3/c1-32-27(31)25(16-18-8-3-2-4-9-18)29-26(30)23-15-14-20(28)17-24(23)22-13-7-11-19-10-5-6-12-21(19)22/h5-7,10-15,17-18,25H,2-4,8-9,16,28H2,1H3,(H,29,30)
InChIKeyHRKRHAOYJAJKEU-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.33
Rot. Bonds6

About methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate

methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate (PubChem CID 20624069) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate
PubChem CID20624069
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Namemethyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)NC(=O)c1ccc(N)cc1-c1cccc2ccccc12
InChIInChI=1S/C27H30N2O3/c1-32-27(31)25(16-18-8-3-2-4-9-18)29-26(30)23-15-14-20(28)17-24(23)22-13-7-11-19-10-5-6-12-21(19)22/h5-7,10-15,17-18,25H,2-4,8-9,16,28H2,1H3,(H,29,30)
InChIKeyHRKRHAOYJAJKEU-UHFFFAOYSA-N
XLogP5.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate
CID 20624071
methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-4-methoxybutanoate
CID 20624075
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
methyl (2S)-2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methylpentanoate
CID 59948895
methyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 90859031
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 59949375
methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate
CID 20699704
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate
CID 10600813
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate?
The IUPAC name of methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate (CID 20624069) is methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate is COC(=O)C(CC1CCCCC1)NC(=O)c1ccc(N)cc1-c1cccc2ccccc12.
What is the InChIKey of methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate?
The InChIKey is HRKRHAOYJAJKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-32-27(31)25(16-18-8-3-2-4-9-18)29-26(30)23-15-14-20(28)17-24(23)22-13-7-11-19-10-5-6-12-21(19)22/h5-7,10-15,17-18,25H,2-4,8-9,16,28H2,1H3,(H,29,30).
What are the key properties of methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate?
methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate has a molecular weight of 430.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 20624069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).