1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride

C22H35ClN4O3 — CID 24747631

IUPAC1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1.Cl
InChIInChI=1S/C22H34N4O3.ClH/c1-5-16-6-8-18(9-7-16)25-20(27)15(4)24-21(28)17-10-12-26(13-11-17)22(29)19(23)14(2)3;/h6-9,14-15,17,19H,5,10-13,23H2,1-4H3,(H,24,28)(H,25,27);1H/t15-,19-;/m0./s1
InChIKeyYEPITYDBKZVAHV-GIDGLZBFSA-N
MW439.00 g/mol
LogP2.34
Rot. Bonds7

About 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride

1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride (PubChem CID 24747631) has the molecular formula C22H35ClN4O3 and a molecular weight of 439.00 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
PubChem CID24747631
Molecular FormulaC22H35ClN4O3
Molecular Weight439.00 g/mol
Exact Mass438.24
IUPAC Name1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1.Cl
InChIInChI=1S/C22H34N4O3.ClH/c1-5-16-6-8-18(9-7-16)25-20(27)15(4)24-21(28)17-10-12-26(13-11-17)22(29)19(23)14(2)3;/h6-9,14-15,17,19H,5,10-13,23H2,1-4H3,(H,24,28)(H,25,27);1H/t15-,19-;/m0./s1
InChIKeyYEPITYDBKZVAHV-GIDGLZBFSA-N
XLogP2.34
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride (CID 24747631) is 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride is CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1.Cl.
What is the InChIKey of 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is YEPITYDBKZVAHV-GIDGLZBFSA-N. The full InChI is InChI=1S/C22H34N4O3.ClH/c1-5-16-6-8-18(9-7-16)25-20(27)15(4)24-21(28)17-10-12-26(13-11-17)22(29)19(23)14(2)3;/h6-9,14-15,17,19H,5,10-13,23H2,1-4H3,(H,24,28)(H,25,27);1H/t15-,19-;/m0./s1.
What are the key properties of 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride?
1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 439.00 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 24747631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).