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

C32H40N4O9 — CID 46891128

IUPACethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)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(C)c1[N+](=O)[O-]
InChIInChI=1S/C32H40N4O9/c1-3-45-27(37)18-33-32(41)29(38)26(20-44-19-23-14-8-5-9-15-23)35-31(40)25(17-22-12-6-4-7-13-22)34-30(39)24-16-10-11-21(2)28(24)36(42)43/h5,8-11,14-16,22,25-26H,3-4,6-7,12-13,17-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1
InChIKeyFBULSFFGXYTSJK-PMCHYTPCSA-N
MW624.69 g/mol
LogP2.92
Rot. Bonds16

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

ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891128) has the molecular formula C32H40N4O9 and a molecular weight of 624.69 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891128
Molecular FormulaC32H40N4O9
Molecular Weight624.69 g/mol
Exact Mass624.28
IUPAC Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)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(C)c1[N+](=O)[O-]
InChIInChI=1S/C32H40N4O9/c1-3-45-27(37)18-33-32(41)29(38)26(20-44-19-23-14-8-5-9-15-23)35-31(40)25(17-22-12-6-4-7-13-22)34-30(39)24-16-10-11-21(2)28(24)36(42)43/h5,8-11,14-16,22,25-26H,3-4,6-7,12-13,17-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1
InChIKeyFBULSFFGXYTSJK-PMCHYTPCSA-N
XLogP2.92
TPSA183.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 52.92
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-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891128) is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)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(C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is FBULSFFGXYTSJK-PMCHYTPCSA-N. The full InChI is InChI=1S/C32H40N4O9/c1-3-45-27(37)18-33-32(41)29(38)26(20-44-19-23-14-8-5-9-15-23)35-31(40)25(17-22-12-6-4-7-13-22)34-30(39)24-16-10-11-21(2)28(24)36(42)43/h5,8-11,14-16,22,25-26H,3-4,6-7,12-13,17-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 624.69 g/mol, XLogP of 2.92, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-methyl-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).