ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate

C22H34N4O4 — CID 36861217

IUPACethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CC(C)C)NC(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C22H34N4O4/c1-5-30-22(29)26-12-10-25(11-13-26)20(27)19(14-16(2)3)24-21(28)23-15-18-8-6-17(4)7-9-18/h6-9,16,19H,5,10-15H2,1-4H3,(H2,23,24,28)/t19-/m0/s1
InChIKeyWEWAUQJIGWKTGR-IBGZPJMESA-N
MW418.54 g/mol
LogP2.51
Rot. Bonds7

About ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate (PubChem CID 36861217) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate
PubChem CID36861217
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nameethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CC(C)C)NC(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C22H34N4O4/c1-5-30-22(29)26-12-10-25(11-13-26)20(27)19(14-16(2)3)24-21(28)23-15-18-8-6-17(4)7-9-18/h6-9,16,19H,5,10-15H2,1-4H3,(H2,23,24,28)/t19-/m0/s1
InChIKeyWEWAUQJIGWKTGR-IBGZPJMESA-N
XLogP2.51
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate (CID 36861217) is ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CC(C)C)NC(=O)NCc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate?
The InChIKey is WEWAUQJIGWKTGR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N4O4/c1-5-30-22(29)26-12-10-25(11-13-26)20(27)19(14-16(2)3)24-21(28)23-15-18-8-6-17(4)7-9-18/h6-9,16,19H,5,10-15H2,1-4H3,(H2,23,24,28)/t19-/m0/s1.
What are the key properties of ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 36861217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).