CID 157375778

C28H42B2N4O8S2 — CID 157375778

IUPAC—
SMILESCC(=O)O[C@@H](C[C@H](C(C)C)N(C)[B]C=O)c1nc(C(=O)O)cs1.CC(=O)O[C@H](C[C@@H](C(C)C)N(C)[B]C=O)c1nc(C)cs1
InChIInChI=1S/C14H20BN2O5S.C14H22BN2O3S/c1-8(2)11(17(4)15-7-18)5-12(22-9(3)19)13-16-10(6-23-13)14(20)21;1-9(2)12(17(5)15-8-18)6-13(20-11(4)19)14-16-10(3)7-21-14/h6-8,11-12H,5H2,1-4H3,(H,20,21);7-9,12-13H,6H2,1-5H3/t11-,12+;12-,13+/m10/s1
InChIKeyYVRJKZPSVVTTEW-OMUINHBFSA-N
MW648.42 g/mol
LogP3.81
Rot. Bonds17

About CID 157375778

CID 157375778 (PubChem CID 157375778) has the molecular formula C28H42B2N4O8S2 and a molecular weight of 648.42 g/mol.

Molecular Properties

Compound NameCID 157375778
PubChem CID157375778
Molecular FormulaC28H42B2N4O8S2
Molecular Weight648.42 g/mol
Exact Mass648.26
IUPAC Name—
SMILESCC(=O)O[C@@H](C[C@H](C(C)C)N(C)[B]C=O)c1nc(C(=O)O)cs1.CC(=O)O[C@H](C[C@@H](C(C)C)N(C)[B]C=O)c1nc(C)cs1
InChIInChI=1S/C14H20BN2O5S.C14H22BN2O3S/c1-8(2)11(17(4)15-7-18)5-12(22-9(3)19)13-16-10(6-23-13)14(20)21;1-9(2)12(17(5)15-8-18)6-13(20-11(4)19)14-16-10(3)7-21-14/h6-8,11-12H,5H2,1-4H3,(H,20,21);7-9,12-13H,6H2,1-5H3/t11-,12+;12-,13+/m10/s1
InChIKeyYVRJKZPSVVTTEW-OMUINHBFSA-N
XLogP3.81
TPSA156.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 167550206
CID 167550206
2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 157355167
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 123487307
2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374277
2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
CID 145146468
2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 130343000
2-[(1R,3S)-1-acetyloxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374370
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 155201938
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 130343267
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951

Frequently Asked Questions

What is the IUPAC name of CID 157375778?
The IUPAC name of CID 157375778 (CID 157375778) is not available.
What is the SMILES notation for CID 157375778?
The canonical SMILES for CID 157375778 is CC(=O)O[C@@H](C[C@H](C(C)C)N(C)[B]C=O)c1nc(C(=O)O)cs1.CC(=O)O[C@H](C[C@@H](C(C)C)N(C)[B]C=O)c1nc(C)cs1.
What is the InChIKey of CID 157375778?
The InChIKey is YVRJKZPSVVTTEW-OMUINHBFSA-N. The full InChI is InChI=1S/C14H20BN2O5S.C14H22BN2O3S/c1-8(2)11(17(4)15-7-18)5-12(22-9(3)19)13-16-10(6-23-13)14(20)21;1-9(2)12(17(5)15-8-18)6-13(20-11(4)19)14-16-10(3)7-21-14/h6-8,11-12H,5H2,1-4H3,(H,20,21);7-9,12-13H,6H2,1-5H3/t11-,12+;12-,13+/m10/s1.
What are the key properties of CID 157375778?
CID 157375778 has a molecular weight of 648.42 g/mol, XLogP of 3.81, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157375778 is sourced from PubChem (CID 157375778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).