ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C31H37F2N3O7 — CID 46891131

IUPACethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C31H37F2N3O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)23-16-22(32)13-14-24(23)33/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26-/m0/s1
InChIKeyWJUKTOYWNPXDSU-UIOOFZCWSA-N
MW601.65 g/mol
LogP2.98
Rot. Bonds15

About ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891131) has the molecular formula C31H37F2N3O7 and a molecular weight of 601.65 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891131
Molecular FormulaC31H37F2N3O7
Molecular Weight601.65 g/mol
Exact Mass601.26
IUPAC Nameethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C31H37F2N3O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)23-16-22(32)13-14-24(23)33/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26-/m0/s1
InChIKeyWJUKTOYWNPXDSU-UIOOFZCWSA-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-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Related Compounds

benzyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate
CID 23644905
{(S)-1-[(S)-1-((S)-2-Benzoylamino-1-formyl-ethylcarbamoyl)-2-phenyl-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 516005
ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46830803
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-phenyl-pent-2-enoate
CID 15959299
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CID 75238646
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 4013752
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CID 5730275
3-{2-Cyano-2-[2-(2,4-difluoro-benzoylamino)-3-m-tolyl-propionylamino]-ethoxymethyl}-benzoic acid
CID 10436731
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-m-tolyl-ethyl}-2,4-difluoro-benzamide
CID 10874453
Benzoic acid (2S,3S)-3-((S)-2-benzyloxycarbonylamino-3-phenyl-propionylamino)-4-oxo-azetidin-2-yl ester
CID 44280152
[1-(1-Benzyl-2-benzylcarbamoyl-2-oxo-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 44343748
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(1-methylcyclopropanecarbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891131) is ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(F)ccc1F.
What is the InChIKey of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is WJUKTOYWNPXDSU-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H37F2N3O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)23-16-22(32)13-14-24(23)33/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-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-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2,5-difluorobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).