CID 167643546

C24H38B2N4O6S2 — CID 167643546

IUPAC—
SMILESCC(C)C(C[C@H](O)c1nc(C(=O)O)cs1)N(C)[B]C=O.Cc1csc([C@H](O)C[C@@H](C(C)C)N(C)[B]C=O)n1
InChIInChI=1S/C12H18BN2O4S.C12H20BN2O2S/c1-7(2)9(15(3)13-6-16)4-10(17)11-14-8(5-20-11)12(18)19;1-8(2)10(15(4)13-7-16)5-11(17)12-14-9(3)6-18-12/h5-7,9-10,17H,4H2,1-3H3,(H,18,19);6-8,10-11,17H,5H2,1-4H3/t9?,10-;10-,11+/m00/s1
InChIKeyJSRZEHKBNOONOF-STOSLFPMSA-N
MW564.35 g/mol
LogP2.67
Rot. Bonds15

About CID 167643546

CID 167643546 (PubChem CID 167643546) has the molecular formula C24H38B2N4O6S2 and a molecular weight of 564.35 g/mol.

Molecular Properties

Compound NameCID 167643546
PubChem CID167643546
Molecular FormulaC24H38B2N4O6S2
Molecular Weight564.35 g/mol
Exact Mass564.24
IUPAC Name—
SMILESCC(C)C(C[C@H](O)c1nc(C(=O)O)cs1)N(C)[B]C=O.Cc1csc([C@H](O)C[C@@H](C(C)C)N(C)[B]C=O)n1
InChIInChI=1S/C12H18BN2O4S.C12H20BN2O2S/c1-7(2)9(15(3)13-6-16)4-10(17)11-14-8(5-20-11)12(18)19;1-8(2)10(15(4)13-7-16)5-11(17)12-14-9(3)6-18-12/h5-7,9-10,17H,4H2,1-3H3,(H,18,19);6-8,10-11,17H,5H2,1-4H3/t9?,10-;10-,11+/m00/s1
InChIKeyJSRZEHKBNOONOF-STOSLFPMSA-N
XLogP2.67
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 157375778
CID 157375778
CID 167550206
CID 167550206
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-enoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 134516142
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 167304132
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414
methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
2-[(1R,3S)-1-hydroxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid;2-[(1R,3S)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 162007197
2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 154959074
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 142543096
3-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-ol
CID 104769377

Frequently Asked Questions

What is the IUPAC name of CID 167643546?
The IUPAC name of CID 167643546 (CID 167643546) is not available.
What is the SMILES notation for CID 167643546?
The canonical SMILES for CID 167643546 is CC(C)C(C[C@H](O)c1nc(C(=O)O)cs1)N(C)[B]C=O.Cc1csc([C@H](O)C[C@@H](C(C)C)N(C)[B]C=O)n1.
What is the InChIKey of CID 167643546?
The InChIKey is JSRZEHKBNOONOF-STOSLFPMSA-N. The full InChI is InChI=1S/C12H18BN2O4S.C12H20BN2O2S/c1-7(2)9(15(3)13-6-16)4-10(17)11-14-8(5-20-11)12(18)19;1-8(2)10(15(4)13-7-16)5-11(17)12-14-9(3)6-18-12/h5-7,9-10,17H,4H2,1-3H3,(H,18,19);6-8,10-11,17H,5H2,1-4H3/t9?,10-;10-,11+/m00/s1.
What are the key properties of CID 167643546?
CID 167643546 has a molecular weight of 564.35 g/mol, XLogP of 2.67, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167643546 is sourced from PubChem (CID 167643546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).