ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate

C35H39N3O4 — CID 146239968

IUPACethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(N[C@@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C35H39N3O4/c1-5-42-32(39)20-21-36-33(40)26-12-16-29(17-13-26)37-31(23-24-10-11-25-8-6-7-9-27(25)22-24)34(41)38-30-18-14-28(15-19-30)35(2,3)4/h6-19,22,31,37H,5,20-21,23H2,1-4H3,(H,36,40)(H,38,41)/t31-/m0/s1
InChIKeyJCBBJPAABDMHSF-HKBQPEDESA-N
MW565.71 g/mol
LogP6.48
Rot. Bonds11

About ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate

ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate (PubChem CID 146239968) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate
PubChem CID146239968
Molecular FormulaC35H39N3O4
Molecular Weight565.71 g/mol
Exact Mass565.29
IUPAC Nameethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(N[C@@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C35H39N3O4/c1-5-42-32(39)20-21-36-33(40)26-12-16-29(17-13-26)37-31(23-24-10-11-25-8-6-7-9-27(25)22-24)34(41)38-30-18-14-28(15-19-30)35(2,3)4/h6-19,22,31,37H,5,20-21,23H2,1-4H3,(H,36,40)(H,38,41)/t31-/m0/s1
InChIKeyJCBBJPAABDMHSF-HKBQPEDESA-N
XLogP6.48
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate
CID 161007883
ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate
CID 146224129
2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
CID 146224093
ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate
CID 91126678
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827795
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224122
ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate
CID 158499485
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30029948
ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate
CID 172744524
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
CID 147301894

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate (CID 146239968) is ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(N[C@@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate?
The InChIKey is JCBBJPAABDMHSF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H39N3O4/c1-5-42-32(39)20-21-36-33(40)26-12-16-29(17-13-26)37-31(23-24-10-11-25-8-6-7-9-27(25)22-24)34(41)38-30-18-14-28(15-19-30)35(2,3)4/h6-19,22,31,37H,5,20-21,23H2,1-4H3,(H,36,40)(H,38,41)/t31-/m0/s1.
What are the key properties of ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate?
ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate has a molecular weight of 565.71 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 146239968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).