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

C26H33BN4O7 — CID 156688241

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC(=O)C[NH+]1[C@@H](C)C(=O)O2
InChIInChI=1S/C26H33BN4O7/c1-15(2)13-21(27-31(14-22(33)37-27)16(3)26(36)38-27)29-25(35)23(17(4)32)30-24(34)20-12-8-11-19(28-20)18-9-6-5-7-10-18/h5-12,15-17,21,23,31-32H,13-14H2,1-4H3,(H,29,35)(H,30,34)/t16-,17+,21-,23-,27?/m0/s1
InChIKeyHHFCPVWXSZOYPN-SGIXKJEJSA-N
MW524.38 g/mol
LogP-0.38
Rot. Bonds9

About 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

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 (PubChem CID 156688241) has the molecular formula C26H33BN4O7 and a molecular weight of 524.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID156688241
Molecular FormulaC26H33BN4O7
Molecular Weight524.38 g/mol
Exact Mass524.24
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC(=O)C[NH+]1[C@@H](C)C(=O)O2
InChIInChI=1S/C26H33BN4O7/c1-15(2)13-21(27-31(14-22(33)37-27)16(3)26(36)38-27)29-25(35)23(17(4)32)30-24(34)20-12-8-11-19(28-20)18-9-6-5-7-10-18/h5-12,15-17,21,23,31-32H,13-14H2,1-4H3,(H,29,35)(H,30,34)/t16-,17+,21-,23-,27?/m0/s1
InChIKeyHHFCPVWXSZOYPN-SGIXKJEJSA-N
XLogP-0.38
TPSA148.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.38
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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,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-[(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
[(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-[(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
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-[(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-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 154504581

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC(=O)C[NH+]1[C@@H](C)C(=O)O2.
What is the InChIKey of 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?
The InChIKey is HHFCPVWXSZOYPN-SGIXKJEJSA-N. The full InChI is InChI=1S/C26H33BN4O7/c1-15(2)13-21(27-31(14-22(33)37-27)16(3)26(36)38-27)29-25(35)23(17(4)32)30-24(34)20-12-8-11-19(28-20)18-9-6-5-7-10-18/h5-12,15-17,21,23,31-32H,13-14H2,1-4H3,(H,29,35)(H,30,34)/t16-,17+,21-,23-,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.38 g/mol, XLogP of -0.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156688241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).