ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C31H37N3O9S — CID 87356423

IUPACethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)C(=O)C(=O)c1cccs1
InChIInChI=1S/C31H37N3O9S/c1-2-43-25(35)17-32-30(40)26(36)23(19-42-18-21-12-7-4-8-13-21)34-29(39)22(16-20-10-5-3-6-11-20)33-31(41)28(38)27(37)24-14-9-15-44-24/h4,7-9,12-15,20,22-23H,2-3,5-6,10-11,16-19H2,1H3,(H,32,40)(H,33,41)(H,34,39)/t22-,23?/m1/s1
InChIKeyHUZMVDSWVLLBBH-WTQRLHSKSA-N
MW627.72 g/mol
LogP1.91
Rot. Bonds17

About ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 87356423) has the molecular formula C31H37N3O9S and a molecular weight of 627.72 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID87356423
Molecular FormulaC31H37N3O9S
Molecular Weight627.72 g/mol
Exact Mass627.23
IUPAC Nameethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)C(=O)C(=O)c1cccs1
InChIInChI=1S/C31H37N3O9S/c1-2-43-25(35)17-32-30(40)26(36)23(19-42-18-21-12-7-4-8-13-21)34-29(39)22(16-20-10-5-3-6-11-20)33-31(41)28(38)27(37)24-14-9-15-44-24/h4,7-9,12-15,20,22-23H,2-3,5-6,10-11,16-19H2,1H3,(H,32,40)(H,33,41)(H,34,39)/t22-,23?/m1/s1
InChIKeyHUZMVDSWVLLBBH-WTQRLHSKSA-N
XLogP1.91
TPSA174.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 87356423) is ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)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)C(=O)C(=O)c1cccs1.
What is the InChIKey of ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is HUZMVDSWVLLBBH-WTQRLHSKSA-N. The full InChI is InChI=1S/C31H37N3O9S/c1-2-43-25(35)17-32-30(40)26(36)23(19-42-18-21-12-7-4-8-13-21)34-29(39)22(16-20-10-5-3-6-11-20)33-31(41)28(38)27(37)24-14-9-15-44-24/h4,7-9,12-15,20,22-23H,2-3,5-6,10-11,16-19H2,1H3,(H,32,40)(H,33,41)(H,34,39)/t22-,23?/m1/s1.
What are the key properties of ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 627.72 g/mol, XLogP of 1.91, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(2,3-dioxo-3-thiophen-2-ylpropanoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 87356423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).