trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide

C21H29BN3O6- — CID 121493997

IUPACtrihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@H](C)O)[B-](O)(O)O
InChIInChI=1S/C21H29BN3O6/c1-13(2)12-18(22(29,30)31)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-31H,12H2,1-3H3,(H,24,28)(H,25,27)/q-1/t14-,18-,19-/m0/s1
InChIKeyUEAQGIFJGDDSNH-JVPBZIDWSA-N
MW430.29 g/mol
LogP0.21
Rot. Bonds9

About trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide

trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide (PubChem CID 121493997) has the molecular formula C21H29BN3O6- and a molecular weight of 430.29 g/mol. Its IUPAC name is trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide.

Molecular Properties

Compound Nametrihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide
PubChem CID121493997
Molecular FormulaC21H29BN3O6-
Molecular Weight430.29 g/mol
Exact Mass430.22
IUPAC Nametrihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@H](C)O)[B-](O)(O)O
InChIInChI=1S/C21H29BN3O6/c1-13(2)12-18(22(29,30)31)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-31H,12H2,1-3H3,(H,24,28)(H,25,27)/q-1/t14-,18-,19-/m0/s1
InChIKeyUEAQGIFJGDDSNH-JVPBZIDWSA-N
XLogP0.21
TPSA152.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide?
The IUPAC name of trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide (CID 121493997) is trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide.
What is the SMILES notation for trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide?
The canonical SMILES for trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@H](C)O)[B-](O)(O)O.
What is the InChIKey of trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide?
The InChIKey is UEAQGIFJGDDSNH-JVPBZIDWSA-N. The full InChI is InChI=1S/C21H29BN3O6/c1-13(2)12-18(22(29,30)31)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-31H,12H2,1-3H3,(H,24,28)(H,25,27)/q-1/t14-,18-,19-/m0/s1.
What are the key properties of trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide?
trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide has a molecular weight of 430.29 g/mol, XLogP of 0.21, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boranuide is sourced from PubChem (CID 121493997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).