ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C33H41N3O9 — CID 46891069

IUPACethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)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)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C33H41N3O9/c1-3-44-29(38)19-34-33(42)30(39)28(21-43-20-24-12-8-5-9-13-24)36-32(41)27(18-23-10-6-4-7-11-23)35-31(40)25-14-16-26(17-15-25)45-22(2)37/h5,8-9,12-17,23,27-28H,3-4,6-7,10-11,18-21H2,1-2H3,(H,34,42)(H,35,40)(H,36,41)/t27-,28?/m0/s1
InChIKeyXOAQPPOCUBSUFJ-MBMZGMDYSA-N
MW623.70 g/mol
LogP2.63
Rot. Bonds16

About ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891069) has the molecular formula C33H41N3O9 and a molecular weight of 623.70 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891069
Molecular FormulaC33H41N3O9
Molecular Weight623.70 g/mol
Exact Mass623.28
IUPAC Nameethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)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)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C33H41N3O9/c1-3-44-29(38)19-34-33(42)30(39)28(21-43-20-24-12-8-5-9-13-24)36-32(41)27(18-23-10-6-4-7-11-23)35-31(40)25-14-16-26(17-15-25)45-22(2)37/h5,8-9,12-17,23,27-28H,3-4,6-7,10-11,18-21H2,1-2H3,(H,34,42)(H,35,40)(H,36,41)/t27-,28?/m0/s1
InChIKeyXOAQPPOCUBSUFJ-MBMZGMDYSA-N
XLogP2.63
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.70
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891069) is ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)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)c1ccc(OC(C)=O)cc1.
What is the InChIKey of ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is XOAQPPOCUBSUFJ-MBMZGMDYSA-N. The full InChI is InChI=1S/C33H41N3O9/c1-3-44-29(38)19-34-33(42)30(39)28(21-43-20-24-12-8-5-9-13-24)36-32(41)27(18-23-10-6-4-7-11-23)35-31(40)25-14-16-26(17-15-25)45-22(2)37/h5,8-9,12-17,23,27-28H,3-4,6-7,10-11,18-21H2,1-2H3,(H,34,42)(H,35,40)(H,36,41)/t27-,28?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 623.70 g/mol, XLogP of 2.63, 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)-2-[(4-acetyloxybenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).