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

C28H39BN4O6 — CID 156688018

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC[C@H](C)[N+]1(C)[C@@H](C)C(=O)O2
InChIInChI=1S/C28H39BN4O6/c1-17(2)15-24(29-33(6,18(3)16-38-29)19(4)28(37)39-29)31-27(36)25(20(5)34)32-26(35)23-14-10-13-22(30-23)21-11-8-7-9-12-21/h7-14,17-20,24-25,34H,15-16H2,1-6H3,(H,31,36)(H,32,35)/t18-,19-,20+,24-,25-,29?,33?/m0/s1
InChIKeyAYJLMTGUUNFCGL-BHHBLYCZSA-N
MW538.45 g/mol
LogP2.05
Rot. Bonds9

About 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

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 (PubChem CID 156688018) has the molecular formula C28H39BN4O6 and a molecular weight of 538.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID156688018
Molecular FormulaC28H39BN4O6
Molecular Weight538.45 g/mol
Exact Mass538.30
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC[C@H](C)[N+]1(C)[C@@H](C)C(=O)O2
InChIInChI=1S/C28H39BN4O6/c1-17(2)15-24(29-33(6,18(3)16-38-29)19(4)28(37)39-29)31-27(36)25(20(5)34)32-26(35)23-14-10-13-22(30-23)21-11-8-7-9-12-21/h7-14,17-20,24-25,34H,15-16H2,1-6H3,(H,31,36)(H,32,35)/t18-,19-,20+,24-,25-,29?,33?/m0/s1
InChIKeyAYJLMTGUUNFCGL-BHHBLYCZSA-N
XLogP2.05
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-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)-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
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
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)-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-[(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
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-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
CID 147948304
[1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid
CID 76635864
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC[C@H](C)[N+]1(C)[C@@H](C)C(=O)O2.
What is the InChIKey of 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?
The InChIKey is AYJLMTGUUNFCGL-BHHBLYCZSA-N. The full InChI is InChI=1S/C28H39BN4O6/c1-17(2)15-24(29-33(6,18(3)16-38-29)19(4)28(37)39-29)31-27(36)25(20(5)34)32-26(35)23-14-10-13-22(30-23)21-11-8-7-9-12-21/h7-14,17-20,24-25,34H,15-16H2,1-6H3,(H,31,36)(H,32,35)/t18-,19-,20+,24-,25-,29?,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.45 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156688018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).