N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide

C32H43BN4O8 — CID 158504717

IUPACN-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
SMILESCC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)C[C@](CC(=O)N(C)C)(C(=O)N(C)C)O1
InChIInChI=1S/C32H43BN4O8/c1-20(2)16-23(33-44-28(41)19-32(45-33,31(43)37(6)7)18-27(40)36(4)5)17-26(39)29(21(3)38)35-30(42)25-15-11-14-24(34-25)22-12-9-8-10-13-22/h8-15,20-21,23,29,38H,16-19H2,1-7H3,(H,35,42)/t21-,23-,29+,32-/m1/s1
InChIKeyHKIGFOGLUVSMSQ-WMQOSVEOSA-N
MW622.53 g/mol
LogP2.36
Rot. Bonds13

About N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide

N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide (PubChem CID 158504717) has the molecular formula C32H43BN4O8 and a molecular weight of 622.53 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
PubChem CID158504717
Molecular FormulaC32H43BN4O8
Molecular Weight622.53 g/mol
Exact Mass622.32
IUPAC NameN-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
SMILESCC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)C[C@](CC(=O)N(C)C)(C(=O)N(C)C)O1
InChIInChI=1S/C32H43BN4O8/c1-20(2)16-23(33-44-28(41)19-32(45-33,31(43)37(6)7)18-27(40)36(4)5)17-26(39)29(21(3)38)35-30(42)25-15-11-14-24(34-25)22-12-9-8-10-13-22/h8-15,20-21,23,29,38H,16-19H2,1-7H3,(H,35,42)/t21-,23-,29+,32-/m1/s1
InChIKeyHKIGFOGLUVSMSQ-WMQOSVEOSA-N
XLogP2.36
TPSA155.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
The IUPAC name of N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide (CID 158504717) is N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide is CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)C[C@](CC(=O)N(C)C)(C(=O)N(C)C)O1.
What is the InChIKey of N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
The InChIKey is HKIGFOGLUVSMSQ-WMQOSVEOSA-N. The full InChI is InChI=1S/C32H43BN4O8/c1-20(2)16-23(33-44-28(41)19-32(45-33,31(43)37(6)7)18-27(40)36(4)5)17-26(39)29(21(3)38)35-30(42)25-15-11-14-24(34-25)22-12-9-8-10-13-22/h8-15,20-21,23,29,38H,16-19H2,1-7H3,(H,35,42)/t21-,23-,29+,32-/m1/s1.
What are the key properties of N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide has a molecular weight of 622.53 g/mol, XLogP of 2.36, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-6-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide is sourced from PubChem (CID 158504717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).