N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride

C23H33ClFN5O6 — CID 118608007

IUPACN-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCNCCOC[C@H](NC[C@H](NC(=O)c1cc(C)on1)[C@@H](O)C=O)C(=O)NCc1ccc(C)cc1F.Cl
InChIInChI=1S/C23H32FN5O6.ClH/c1-14-4-5-16(17(24)8-14)10-27-22(32)20(13-34-7-6-25-3)26-11-19(21(31)12-30)28-23(33)18-9-15(2)35-29-18;/h4-5,8-9,12,19-21,25-26,31H,6-7,10-11,13H2,1-3H3,(H,27,32)(H,28,33);1H/t19-,20-,21-;/m0./s1
InChIKeyUPNGYXSQUVVYOO-OCIDDWSYSA-N
MW530.00 g/mol
LogP0.02
Rot. Bonds15

About N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride

N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride (PubChem CID 118608007) has the molecular formula C23H33ClFN5O6 and a molecular weight of 530.00 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
PubChem CID118608007
Molecular FormulaC23H33ClFN5O6
Molecular Weight530.00 g/mol
Exact Mass529.21
IUPAC NameN-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCNCCOC[C@H](NC[C@H](NC(=O)c1cc(C)on1)[C@@H](O)C=O)C(=O)NCc1ccc(C)cc1F.Cl
InChIInChI=1S/C23H32FN5O6.ClH/c1-14-4-5-16(17(24)8-14)10-27-22(32)20(13-34-7-6-25-3)26-11-19(21(31)12-30)28-23(33)18-9-15(2)35-29-18;/h4-5,8-9,12,19-21,25-26,31H,6-7,10-11,13H2,1-3H3,(H,27,32)(H,28,33);1H/t19-,20-,21-;/m0./s1
InChIKeyUPNGYXSQUVVYOO-OCIDDWSYSA-N
XLogP0.02
TPSA154.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride (CID 118608007) is N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride is CNCCOC[C@H](NC[C@H](NC(=O)c1cc(C)on1)[C@@H](O)C=O)C(=O)NCc1ccc(C)cc1F.Cl.
What is the InChIKey of N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride?
The InChIKey is UPNGYXSQUVVYOO-OCIDDWSYSA-N. The full InChI is InChI=1S/C23H32FN5O6.ClH/c1-14-4-5-16(17(24)8-14)10-27-22(32)20(13-34-7-6-25-3)26-11-19(21(31)12-30)28-23(33)18-9-15(2)35-29-18;/h4-5,8-9,12,19-21,25-26,31H,6-7,10-11,13H2,1-3H3,(H,27,32)(H,28,33);1H/t19-,20-,21-;/m0./s1.
What are the key properties of N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride?
N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride has a molecular weight of 530.00 g/mol, XLogP of 0.02, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 118608007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).