[(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid

C23H23BCl2F6N2O4 — CID 127029685

IUPAC[(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIInChI=1S/C23H23BCl2F6N2O4/c1-11(2)5-19(24(37)38)34-21(36)18(33-20(35)16-10-15(25)3-4-17(16)26)8-12-6-13(22(27,28)29)9-14(7-12)23(30,31)32/h3-4,6-7,9-11,18-19,37-38H,5,8H2,1-2H3,(H,33,35)(H,34,36)/t18-,19-/m0/s1
InChIKeyPYTIMWQORGXTCO-OALUTQOASA-N
MW587.15 g/mol
LogP4.91
Rot. Bonds9

About [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 127029685) has the molecular formula C23H23BCl2F6N2O4 and a molecular weight of 587.15 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID127029685
Molecular FormulaC23H23BCl2F6N2O4
Molecular Weight587.15 g/mol
Exact Mass586.10
IUPAC Name[(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIInChI=1S/C23H23BCl2F6N2O4/c1-11(2)5-19(24(37)38)34-21(36)18(33-20(35)16-10-15(25)3-4-17(16)26)8-12-6-13(22(27,28)29)9-14(7-12)23(30,31)32/h3-4,6-7,9-11,18-19,37-38H,5,8H2,1-2H3,(H,33,35)(H,34,36)/t18-,19-/m0/s1
InChIKeyPYTIMWQORGXTCO-OALUTQOASA-N
XLogP4.91
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.15
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid (CID 127029685) is [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is PYTIMWQORGXTCO-OALUTQOASA-N. The full InChI is InChI=1S/C23H23BCl2F6N2O4/c1-11(2)5-19(24(37)38)34-21(36)18(33-20(35)16-10-15(25)3-4-17(16)26)8-12-6-13(22(27,28)29)9-14(7-12)23(30,31)32/h3-4,6-7,9-11,18-19,37-38H,5,8H2,1-2H3,(H,33,35)(H,34,36)/t18-,19-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 587.15 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 127029685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).