N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide

C29H36BN3O8 — CID 147948304

IUPACN-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
SMILESCC(C)C[C@H](CC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@H]2COC[C@@H](C(=O)O1)N2C
InChIInChI=1S/C29H36BN3O8/c1-17(2)13-20(30-40-28(37)23-15-39-16-24(33(23)4)29(38)41-30)14-25(35)26(18(3)34)32-27(36)22-12-8-11-21(31-22)19-9-6-5-7-10-19/h5-12,17-18,20,23-24,26,34H,13-16H2,1-4H3,(H,32,36)/t18-,20-,23-,24+,26?/m1/s1
InChIKeyINCLYNRUQCXCHT-QJOQSGEXSA-N
MW565.43 g/mol
LogP1.89
Rot. Bonds10

About N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide

N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide (PubChem CID 147948304) has the molecular formula C29H36BN3O8 and a molecular weight of 565.43 g/mol. Its IUPAC name is N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
PubChem CID147948304
Molecular FormulaC29H36BN3O8
Molecular Weight565.43 g/mol
Exact Mass565.26
IUPAC NameN-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
SMILESCC(C)C[C@H](CC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@H]2COC[C@@H](C(=O)O1)N2C
InChIInChI=1S/C29H36BN3O8/c1-17(2)13-20(30-40-28(37)23-15-39-16-24(33(23)4)29(38)41-30)14-25(35)26(18(3)34)32-27(36)22-12-8-11-21(31-22)19-9-6-5-7-10-19/h5-12,17-18,20,23-24,26,34H,13-16H2,1-4H3,(H,32,36)/t18-,20-,23-,24+,26?/m1/s1
InChIKeyINCLYNRUQCXCHT-QJOQSGEXSA-N
XLogP1.89
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
CID 147859747
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
N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 154504668
methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate
CID 147197532
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
N-[(2R,3S,6R)-6-[(4S)-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 147794726
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(5R)-5-methyl-4,8-dioxo-1,3,6,2-dioxathiaborocan-2-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 154504681
N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 140759237
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 154504515
N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-9-phenyl-3,5-dioxa-9-aza-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
CID 159937869
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(4S)-4-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 156688241
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
The IUPAC name of N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide (CID 147948304) is N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide is CC(C)C[C@H](CC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@H]2COC[C@@H](C(=O)O1)N2C.
What is the InChIKey of N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
The InChIKey is INCLYNRUQCXCHT-QJOQSGEXSA-N. The full InChI is InChI=1S/C29H36BN3O8/c1-17(2)13-20(30-40-28(37)23-15-39-16-24(33(23)4)29(38)41-30)14-25(35)26(18(3)34)32-27(36)22-12-8-11-21(31-22)19-9-6-5-7-10-19/h5-12,17-18,20,23-24,26,34H,13-16H2,1-4H3,(H,32,36)/t18-,20-,23-,24+,26?/m1/s1.
What are the key properties of N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide has a molecular weight of 565.43 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide is sourced from PubChem (CID 147948304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).