CID 167550206

C26H40B2N4O8S2 — CID 167550206

IUPAC—
SMILESCC(C)[C@H](C[C@H](O)c1nc(C(=O)O)cs1)N(C)[B]C=O.CCCN([B]C=O)[C@@H](C[C@H](O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C14H22BN2O4S.C12H18BN2O4S/c1-4-5-17(15-8-18)11(9(2)3)6-12(19)13-16-10(7-22-13)14(20)21;1-7(2)9(15(3)13-6-16)4-10(17)11-14-8(5-20-11)12(18)19/h7-9,11-12,19H,4-6H2,1-3H3,(H,20,21);5-7,9-10,17H,4H2,1-3H3,(H,18,19)/t11-,12-;9-,10-/m00/s1
InChIKeyHSLYHQBFLIPOEN-UVGTYRCXSA-N
MW622.38 g/mol
LogP2.84
Rot. Bonds18

About CID 167550206

CID 167550206 (PubChem CID 167550206) has the molecular formula C26H40B2N4O8S2 and a molecular weight of 622.38 g/mol.

Molecular Properties

Compound NameCID 167550206
PubChem CID167550206
Molecular FormulaC26H40B2N4O8S2
Molecular Weight622.38 g/mol
Exact Mass622.25
IUPAC Name—
SMILESCC(C)[C@H](C[C@H](O)c1nc(C(=O)O)cs1)N(C)[B]C=O.CCCN([B]C=O)[C@@H](C[C@H](O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C14H22BN2O4S.C12H18BN2O4S/c1-4-5-17(15-8-18)11(9(2)3)6-12(19)13-16-10(7-22-13)14(20)21;1-7(2)9(15(3)13-6-16)4-10(17)11-14-8(5-20-11)12(18)19/h7-9,11-12,19H,4-6H2,1-3H3,(H,20,21);5-7,9-10,17H,4H2,1-3H3,(H,18,19)/t11-,12-;9-,10-/m00/s1
InChIKeyHSLYHQBFLIPOEN-UVGTYRCXSA-N
XLogP2.84
TPSA181.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.38
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 167643546
CID 167643546
CID 157375778
CID 157375778
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-enoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 134516142
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-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 167304132
2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 154959074
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
CID 123957885
methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 147666122
2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 121317817

Frequently Asked Questions

What is the IUPAC name of CID 167550206?
The IUPAC name of CID 167550206 (CID 167550206) is not available.
What is the SMILES notation for CID 167550206?
The canonical SMILES for CID 167550206 is CC(C)[C@H](C[C@H](O)c1nc(C(=O)O)cs1)N(C)[B]C=O.CCCN([B]C=O)[C@@H](C[C@H](O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of CID 167550206?
The InChIKey is HSLYHQBFLIPOEN-UVGTYRCXSA-N. The full InChI is InChI=1S/C14H22BN2O4S.C12H18BN2O4S/c1-4-5-17(15-8-18)11(9(2)3)6-12(19)13-16-10(7-22-13)14(20)21;1-7(2)9(15(3)13-6-16)4-10(17)11-14-8(5-20-11)12(18)19/h7-9,11-12,19H,4-6H2,1-3H3,(H,20,21);5-7,9-10,17H,4H2,1-3H3,(H,18,19)/t11-,12-;9-,10-/m00/s1.
What are the key properties of CID 167550206?
CID 167550206 has a molecular weight of 622.38 g/mol, XLogP of 2.84, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167550206 is sourced from PubChem (CID 167550206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).