ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate

C25H31N3O5S — CID 3470991

IUPACethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)CCC(=O)c2cccs2)CCNCC1
InChIInChI=1S/C25H31N3O5S/c1-2-33-23(31)19(17-18-7-4-3-5-8-18)27-24(32)25(12-14-26-15-13-25)28-22(30)11-10-20(29)21-9-6-16-34-21/h3-9,16,19,26H,2,10-15,17H2,1H3,(H,27,32)(H,28,30)
InChIKeyPJLFAEGPFYRMSQ-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.24
Rot. Bonds11

About ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate

ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 3470991) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID3470991
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Nameethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)CCC(=O)c2cccs2)CCNCC1
InChIInChI=1S/C25H31N3O5S/c1-2-33-23(31)19(17-18-7-4-3-5-8-18)27-24(32)25(12-14-26-15-13-25)28-22(30)11-10-20(29)21-9-6-16-34-21/h3-9,16,19,26H,2,10-15,17H2,1H3,(H,27,32)(H,28,30)
InChIKeyPJLFAEGPFYRMSQ-UHFFFAOYSA-N
XLogP2.24
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
CID 3797657
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpiperidine-4-carboxamide
CID 74240515
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid
CID 120690180
ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 74228365
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate
CID 23239797
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166290015
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 2576698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate (CID 3470991) is ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)CCC(=O)c2cccs2)CCNCC1.
What is the InChIKey of ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is PJLFAEGPFYRMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-2-33-23(31)19(17-18-7-4-3-5-8-18)27-24(32)25(12-14-26-15-13-25)28-22(30)11-10-20(29)21-9-6-16-34-21/h3-9,16,19,26H,2,10-15,17H2,1H3,(H,27,32)(H,28,30).
What are the key properties of ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 485.61 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3470991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).