ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C31H37F2N3O7 — CID 46891130

IUPACethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(F)c1F
InChIInChI=1S/C31H37F2N3O7/c1-2-43-26(37)17-34-31(41)28(38)25(19-42-18-21-12-7-4-8-13-21)36-30(40)24(16-20-10-5-3-6-11-20)35-29(39)22-14-9-15-23(32)27(22)33/h4,7-9,12-15,20,24-25H,2-3,5-6,10-11,16-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t24-,25?/m0/s1
InChIKeyLUWMXPLQGYPEMS-SKCDSABHSA-N
MW601.65 g/mol
LogP2.98
Rot. Bonds15

About ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891130) has the molecular formula C31H37F2N3O7 and a molecular weight of 601.65 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891130
Molecular FormulaC31H37F2N3O7
Molecular Weight601.65 g/mol
Exact Mass601.26
IUPAC Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(F)c1F
InChIInChI=1S/C31H37F2N3O7/c1-2-43-26(37)17-34-31(41)28(38)25(19-42-18-21-12-7-4-8-13-21)36-30(40)24(16-20-10-5-3-6-11-20)35-29(39)22-14-9-15-23(32)27(22)33/h4,7-9,12-15,20,24-25H,2-3,5-6,10-11,16-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t24-,25?/m0/s1
InChIKeyLUWMXPLQGYPEMS-SKCDSABHSA-N
XLogP2.98
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Related Compounds

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CID 516005
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CID 4013752
CID 4013752
CID 5730275
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CID 10436731
CID 10436731
CID 10874453
CID 10874453
CID 44280152
CID 44280152
CID 44343748
CID 44343748
CID 46891121
CID 46891121
CID 46891122
CID 46891122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891130) is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(F)c1F.
What is the InChIKey of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is LUWMXPLQGYPEMS-SKCDSABHSA-N. The full InChI is InChI=1S/C31H37F2N3O7/c1-2-43-26(37)17-34-31(41)28(38)25(19-42-18-21-12-7-4-8-13-21)36-30(40)24(16-20-10-5-3-6-11-20)35-29(39)22-14-9-15-23(32)27(22)33/h4,7-9,12-15,20,24-25H,2-3,5-6,10-11,16-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t24-,25?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 601.65 g/mol, XLogP of 2.98, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,3-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).