ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C31H38N4O9 — CID 67326035

IUPACethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H38N4O9/c1-2-44-27(36)18-32-31(40)28(37)26(20-43-19-22-12-7-4-8-13-22)34-30(39)25(16-21-10-5-3-6-11-21)33-29(38)23-14-9-15-24(17-23)35(41)42/h4,7-9,12-15,17,21,25-26H,2-3,5-6,10-11,16,18-20H2,1H3,(H,32,40)(H,33,38)(H,34,39)
InChIKeyXBUBPRKAPGUVJJ-UHFFFAOYSA-N
MW610.66 g/mol
LogP2.61
Rot. Bonds16

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

ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 67326035) has the molecular formula C31H38N4O9 and a molecular weight of 610.66 g/mol. Its IUPAC name is ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID67326035
Molecular FormulaC31H38N4O9
Molecular Weight610.66 g/mol
Exact Mass610.26
IUPAC Nameethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H38N4O9/c1-2-44-27(36)18-32-31(40)28(37)26(20-43-19-22-12-7-4-8-13-22)34-30(39)25(16-21-10-5-3-6-11-21)33-29(38)23-14-9-15-24(17-23)35(41)42/h4,7-9,12-15,17,21,25-26H,2-3,5-6,10-11,16,18-20H2,1H3,(H,32,40)(H,33,38)(H,34,39)
InChIKeyXBUBPRKAPGUVJJ-UHFFFAOYSA-N
XLogP2.61
TPSA183.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 67326035) is ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is XBUBPRKAPGUVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O9/c1-2-44-27(36)18-32-31(40)28(37)26(20-43-19-22-12-7-4-8-13-22)34-30(39)25(16-21-10-5-3-6-11-21)33-29(38)23-14-9-15-24(17-23)35(41)42/h4,7-9,12-15,17,21,25-26H,2-3,5-6,10-11,16,18-20H2,1H3,(H,32,40)(H,33,38)(H,34,39).
What are the key properties of ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 610.66 g/mol, XLogP of 2.61, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 67326035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).