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

C30H39N3O7S — CID 46891072

IUPACethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccs1
InChIInChI=1S/C30H39N3O7S/c1-2-40-27(35)18-31-30(38)28(36)25(20-39-19-22-12-7-4-8-13-22)33-29(37)24(16-21-10-5-3-6-11-21)32-26(34)17-23-14-9-15-41-23/h4,7-9,12-15,21,24-25H,2-3,5-6,10-11,16-20H2,1H3,(H,31,38)(H,32,34)(H,33,37)/t24-,25?/m0/s1
InChIKeyDPVKBZKSSNCZRU-SKCDSABHSA-N
MW585.72 g/mol
LogP2.70
Rot. Bonds16

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

ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891072) has the molecular formula C30H39N3O7S and a molecular weight of 585.72 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891072
Molecular FormulaC30H39N3O7S
Molecular Weight585.72 g/mol
Exact Mass585.25
IUPAC Nameethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccs1
InChIInChI=1S/C30H39N3O7S/c1-2-40-27(35)18-31-30(38)28(36)25(20-39-19-22-12-7-4-8-13-22)33-29(37)24(16-21-10-5-3-6-11-21)32-26(34)17-23-14-9-15-41-23/h4,7-9,12-15,21,24-25H,2-3,5-6,10-11,16-20H2,1H3,(H,31,38)(H,32,34)(H,33,37)/t24-,25?/m0/s1
InChIKeyDPVKBZKSSNCZRU-SKCDSABHSA-N
XLogP2.70
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.72
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)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-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891072) is ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)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)Cc1cccs1.
What is the InChIKey of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is DPVKBZKSSNCZRU-SKCDSABHSA-N. The full InChI is InChI=1S/C30H39N3O7S/c1-2-40-27(35)18-31-30(38)28(36)25(20-39-19-22-12-7-4-8-13-22)33-29(37)24(16-21-10-5-3-6-11-21)32-26(34)17-23-14-9-15-41-23/h4,7-9,12-15,21,24-25H,2-3,5-6,10-11,16-20H2,1H3,(H,31,38)(H,32,34)(H,33,37)/t24-,25?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 585.72 g/mol, XLogP of 2.70, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).