ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C36H47BrN4O9 — CID 46891132

IUPACethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H47BrN4O9/c1-5-49-30(42)20-38-34(46)31(43)29(22-48-21-24-14-10-7-11-15-24)40-33(45)28(18-23-12-8-6-9-13-23)39-32(44)26-19-25(37)16-17-27(26)41-35(47)50-36(2,3)4/h7,10-11,14-17,19,23,28-29H,5-6,8-9,12-13,18,20-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)/t28-,29?/m0/s1
InChIKeyYHGPQAOHMDLALC-XLTVJXRZSA-N
MW759.69 g/mol
LogP4.81
Rot. Bonds16

About ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891132) has the molecular formula C36H47BrN4O9 and a molecular weight of 759.69 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891132
Molecular FormulaC36H47BrN4O9
Molecular Weight759.69 g/mol
Exact Mass758.25
IUPAC Nameethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H47BrN4O9/c1-5-49-30(42)20-38-34(46)31(43)29(22-48-21-24-14-10-7-11-15-24)40-33(45)28(18-23-12-8-6-9-13-23)39-32(44)26-19-25(37)16-17-27(26)41-35(47)50-36(2,3)4/h7,10-11,14-17,19,23,28-29H,5-6,8-9,12-13,18,20-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)/t28-,29?/m0/s1
InChIKeyYHGPQAOHMDLALC-XLTVJXRZSA-N
XLogP4.81
TPSA178.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.69
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Related Compounds

Cathepsin S inhibitor alpha-ketoamide, 6n
CID 75214745
Cathepsin S inhibitor alpha-ketoamide, 6p
CID 75214747
[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamic acid benzyl ester
CID 1104903
({[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamoyl}-methyl)-carbamic acid benzyl ester
CID 2870550
Methyl 2-amino-4-([(1S)-2-(1-[(benzyloxy)methyl]-3-[(2-ethoxy-2-oxoethyl)amino]-2,3-dioxopropylamino)-1-(cyclohexylmethyl)-2-oxoethyl]aminocarbonyl)benzoate
CID 46871744
methyl 4-((2S)-1-(1-(benzyloxy)-4-(2-ethoxy-2-oxoethylamino)-3,4-dioxobutan-2-ylamino)-3-cyclohexyl-1-oxopropan-2-ylcarbamoyl)-2-(tert-butoxycarbonylamino)benzoate
CID 46891123
ethyl 2-((S)-3-((S)-2-(2-amino-5-bromobenzamido)-3-cyclohexylpropanamido)-4-(benzyloxy)-2-oxobutanamido)acetate
CID 46891133
Methyl 2-{[(5-bromo-2-{3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}phenyl)phenylmethyl]amino}acetate
CID 3108129
benzyl (2S)-2-[[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 49775474
3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide
CID 71762174
methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
CID 134846971
3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide
CID 135075001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891132) is ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is YHGPQAOHMDLALC-XLTVJXRZSA-N. The full InChI is InChI=1S/C36H47BrN4O9/c1-5-49-30(42)20-38-34(46)31(43)29(22-48-21-24-14-10-7-11-15-24)40-33(45)28(18-23-12-8-6-9-13-23)39-32(44)26-19-25(37)16-17-27(26)41-35(47)50-36(2,3)4/h7,10-11,14-17,19,23,28-29H,5-6,8-9,12-13,18,20-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)/t28-,29?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 759.69 g/mol, XLogP of 4.81, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).