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

C35H41BN4O7 — CID 159937869

IUPACN-[(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
SMILESCC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC(=O)[C@H]3CN(c4ccccc4)C[C@@H](C(=O)O1)[N+]32C
InChIInChI=1S/C35H41BN4O7/c1-22(2)18-25(19-31(42)32(23(3)41)38-33(43)28-17-11-16-27(37-28)24-12-7-5-8-13-24)36-40(4)29(34(44)46-36)20-39(21-30(40)35(45)47-36)26-14-9-6-10-15-26/h5-17,22-23,25,29-30,32,41H,18-21H2,1-4H3,(H,38,43)/t23-,25-,29-,30+,32+,36?,40?/m1/s1
InChIKeyOAMJJBXSZLTZMO-QUSGRXMASA-N
MW640.55 g/mol
LogP3.36
Rot. Bonds11

About 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

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 (PubChem CID 159937869) has the molecular formula C35H41BN4O7 and a molecular weight of 640.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID159937869
Molecular FormulaC35H41BN4O7
Molecular Weight640.55 g/mol
Exact Mass640.31
IUPAC NameN-[(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
SMILESCC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC(=O)[C@H]3CN(c4ccccc4)C[C@@H](C(=O)O1)[N+]32C
InChIInChI=1S/C35H41BN4O7/c1-22(2)18-25(19-31(42)32(23(3)41)38-33(43)28-17-11-16-27(37-28)24-12-7-5-8-13-24)36-40(4)29(34(44)46-36)20-39(21-30(40)35(45)47-36)26-14-9-6-10-15-26/h5-17,22-23,25,29-30,32,41H,18-21H2,1-4H3,(H,38,43)/t23-,25-,29-,30+,32+,36?,40?/m1/s1
InChIKeyOAMJJBXSZLTZMO-QUSGRXMASA-N
XLogP3.36
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.55
LogP ≤ 53.36
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)-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 with MolForge

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(4S,6S)-4,5,6-trimethyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 156688018
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
N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
CID 160826601
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(3R,4R)-3,4,5-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 156688214
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
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
N-[(2S,3R)-1-[[(1R)-1-[(4S,6S)-4,6-dimethyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 156688229
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
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
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-[(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
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

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC(=O)[C@H]3CN(c4ccccc4)C[C@@H](C(=O)O1)[N+]32C.
What is the InChIKey of 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?
The InChIKey is OAMJJBXSZLTZMO-QUSGRXMASA-N. The full InChI is InChI=1S/C35H41BN4O7/c1-22(2)18-25(19-31(42)32(23(3)41)38-33(43)28-17-11-16-27(37-28)24-12-7-5-8-13-24)36-40(4)29(34(44)46-36)20-39(21-30(40)35(45)47-36)26-14-9-6-10-15-26/h5-17,22-23,25,29-30,32,41H,18-21H2,1-4H3,(H,38,43)/t23-,25-,29-,30+,32+,36?,40?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 640.55 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-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 is sourced from PubChem (CID 159937869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).