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

C32H41N3O7 — CID 46891129

IUPACethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C32H41N3O7/c1-3-42-28(36)19-33-32(40)29(37)27(21-41-20-24-12-8-5-9-13-24)35-31(39)26(18-23-10-6-4-7-11-23)34-30(38)25-16-14-22(2)15-17-25/h5,8-9,12-17,23,26-27H,3-4,6-7,10-11,18-21H2,1-2H3,(H,33,40)(H,34,38)(H,35,39)/t26-,27?/m0/s1
InChIKeyVEKLNYRHPODERA-QBHOUYDASA-N
MW579.69 g/mol
LogP3.01
Rot. Bonds15

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

ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891129) has the molecular formula C32H41N3O7 and a molecular weight of 579.69 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891129
Molecular FormulaC32H41N3O7
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C32H41N3O7/c1-3-42-28(36)19-33-32(40)29(37)27(21-41-20-24-12-8-5-9-13-24)35-31(39)26(18-23-10-6-4-7-11-23)34-30(38)25-16-14-22(2)15-17-25/h5,8-9,12-17,23,26-27H,3-4,6-7,10-11,18-21H2,1-2H3,(H,33,40)(H,34,38)(H,35,39)/t26-,27?/m0/s1
InChIKeyVEKLNYRHPODERA-QBHOUYDASA-N
XLogP3.01
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891129) is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)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)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is VEKLNYRHPODERA-QBHOUYDASA-N. The full InChI is InChI=1S/C32H41N3O7/c1-3-42-28(36)19-33-32(40)29(37)27(21-41-20-24-12-8-5-9-13-24)35-31(39)26(18-23-10-6-4-7-11-23)34-30(38)25-16-14-22(2)15-17-25/h5,8-9,12-17,23,26-27H,3-4,6-7,10-11,18-21H2,1-2H3,(H,33,40)(H,34,38)(H,35,39)/t26-,27?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 579.69 g/mol, XLogP of 3.01, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(4-methylbenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).