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

C30H37N3O8S — CID 46834545

IUPACethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)c1cccs1
InChIInChI=1S/C30H37N3O8S/c1-2-41-25(34)17-31-29(38)26(35)23(19-40-18-21-12-7-4-8-13-21)33-28(37)22(16-20-10-5-3-6-11-20)32-30(39)27(36)24-14-9-15-42-24/h4,7-9,12-15,20,22-23H,2-3,5-6,10-11,16-19H2,1H3,(H,31,38)(H,32,39)(H,33,37)/t22-,23-/m0/s1
InChIKeyLNFIRMPLOWNYDD-GOTSBHOMSA-N
MW599.71 g/mol
LogP2.34
Rot. Bonds16

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

ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46834545) has the molecular formula C30H37N3O8S and a molecular weight of 599.71 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46834545
Molecular FormulaC30H37N3O8S
Molecular Weight599.71 g/mol
Exact Mass599.23
IUPAC Nameethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)c1cccs1
InChIInChI=1S/C30H37N3O8S/c1-2-41-25(34)17-31-29(38)26(35)23(19-40-18-21-12-7-4-8-13-21)33-28(37)22(16-20-10-5-3-6-11-20)32-30(39)27(36)24-14-9-15-42-24/h4,7-9,12-15,20,22-23H,2-3,5-6,10-11,16-19H2,1H3,(H,31,38)(H,32,39)(H,33,37)/t22-,23-/m0/s1
InChIKeyLNFIRMPLOWNYDD-GOTSBHOMSA-N
XLogP2.34
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-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-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46834545) is ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)c1cccs1.
What is the InChIKey of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is LNFIRMPLOWNYDD-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H37N3O8S/c1-2-41-25(34)17-31-29(38)26(35)23(19-40-18-21-12-7-4-8-13-21)33-28(37)22(16-20-10-5-3-6-11-20)32-30(39)27(36)24-14-9-15-42-24/h4,7-9,12-15,20,22-23H,2-3,5-6,10-11,16-19H2,1H3,(H,31,38)(H,32,39)(H,33,37)/t22-,23-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 599.71 g/mol, XLogP of 2.34, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46834545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).