ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate

C33H36N2O5 — CID 162240332

IUPACethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccc(-c3cc4ccccc4o3)cc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C33H36N2O5/c1-4-39-32(37)11-7-9-29(36)24-16-18-27(19-17-24)35-28(33(38)34-22(2)3)20-23-12-14-25(15-13-23)31-21-26-8-5-6-10-30(26)40-31/h5-6,8,10,12-19,21-22,28,35H,4,7,9,11,20H2,1-3H3,(H,34,38)/t28-/m1/s1
InChIKeyZWPOUBAJCVXZKJ-MUUNZHRXSA-N
MW540.66 g/mol
LogP6.56
Rot. Bonds13

About ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate

ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate (PubChem CID 162240332) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate
PubChem CID162240332
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Nameethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccc(-c3cc4ccccc4o3)cc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C33H36N2O5/c1-4-39-32(37)11-7-9-29(36)24-16-18-27(19-17-24)35-28(33(38)34-22(2)3)20-23-12-14-25(15-13-23)31-21-26-8-5-6-10-30(26)40-31/h5-6,8,10,12-19,21-22,28,35H,4,7,9,11,20H2,1-3H3,(H,34,38)/t28-/m1/s1
InChIKeyZWPOUBAJCVXZKJ-MUUNZHRXSA-N
XLogP6.56
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate with MolForge

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Related Compounds

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
ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate
CID 161007883
5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 160940214
5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid
CID 158980065
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-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
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
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 147504552
5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 148647907
ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate
CID 147282285
4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 153074511

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate (CID 162240332) is ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccc(-c3cc4ccccc4o3)cc2)C(=O)NC(C)C)cc1.
What is the InChIKey of ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate?
The InChIKey is ZWPOUBAJCVXZKJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-4-39-32(37)11-7-9-29(36)24-16-18-27(19-17-24)35-28(33(38)34-22(2)3)20-23-12-14-25(15-13-23)31-21-26-8-5-6-10-30(26)40-31/h5-6,8,10,12-19,21-22,28,35H,4,7,9,11,20H2,1-3H3,(H,34,38)/t28-/m1/s1.
What are the key properties of ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate?
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate has a molecular weight of 540.66 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate is sourced from PubChem (CID 162240332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).