propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate

C29H37BN2O8 — CID 159562181

IUPACpropan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate
SMILESCC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@H](CC(=O)OC(C)C)O1
InChIInChI=1S/C29H37BN2O8/c1-17(2)14-21(30-39-25(29(37)40-30)16-26(35)38-18(3)4)15-24(34)27(19(5)33)32-28(36)23-13-9-12-22(31-23)20-10-7-6-8-11-20/h6-13,17-19,21,25,27,33H,14-16H2,1-5H3,(H,32,36)/t19-,21-,25+,27+/m1/s1
InChIKeyMGTKDQLWMUSLID-FALQBERWSA-N
MW552.43 g/mol
LogP3.38
Rot. Bonds13

About propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate

propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate (PubChem CID 159562181) has the molecular formula C29H37BN2O8 and a molecular weight of 552.43 g/mol. Its IUPAC name is propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate
PubChem CID159562181
Molecular FormulaC29H37BN2O8
Molecular Weight552.43 g/mol
Exact Mass552.26
IUPAC Namepropan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate
SMILESCC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@H](CC(=O)OC(C)C)O1
InChIInChI=1S/C29H37BN2O8/c1-17(2)14-21(30-39-25(29(37)40-30)16-26(35)38-18(3)4)15-24(34)27(19(5)33)32-28(36)23-13-9-12-22(31-23)20-10-7-6-8-11-20/h6-13,17-19,21,25,27,33H,14-16H2,1-5H3,(H,32,36)/t19-,21-,25+,27+/m1/s1
InChIKeyMGTKDQLWMUSLID-FALQBERWSA-N
XLogP3.38
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate?
The IUPAC name of propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate (CID 159562181) is propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate is CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@H](CC(=O)OC(C)C)O1.
What is the InChIKey of propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate?
The InChIKey is MGTKDQLWMUSLID-FALQBERWSA-N. The full InChI is InChI=1S/C29H37BN2O8/c1-17(2)14-21(30-39-25(29(37)40-30)16-26(35)38-18(3)4)15-24(34)27(19(5)33)32-28(36)23-13-9-12-22(31-23)20-10-7-6-8-11-20/h6-13,17-19,21,25,27,33H,14-16H2,1-5H3,(H,32,36)/t19-,21-,25+,27+/m1/s1.
What are the key properties of propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate?
propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate has a molecular weight of 552.43 g/mol, XLogP of 3.38, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate is sourced from PubChem (CID 159562181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).