[[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid

C31H50BN5O12P2 — CID 174022466

IUPAC[[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid
SMILESC=C/C=C\C=C(/C)c1cncc(C(=O)NC(C(=O)N[C@@H](CC(C)C)B2OCCN(CCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)CCO2)[C@@H](C)O)c1
InChIInChI=1S/C31H50BN5O12P2/c1-6-7-8-10-22(4)24-18-25(20-33-19-24)29(40)36-28(23(5)38)30(41)34-26(17-21(2)3)32-48-15-13-37(14-16-49-32)12-9-11-27(39)35-31(50(42,43)44)51(45,46)47/h6-8,10,18-21,23,26,28,31,38H,1,9,11-17H2,2-5H3,(H,34,41)(H,35,39)(H,36,40)(H2,42,43,44)(H2,45,46,47)/b8-7-,22-10+/t23-,26+,28?/m1/s1
InChIKeyCMINBRJCCPDNTB-PSAHUBQMSA-N
MW757.52 g/mol
LogP1.15
Rot. Bonds18

About [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid

[[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid (PubChem CID 174022466) has the molecular formula C31H50BN5O12P2 and a molecular weight of 757.52 g/mol. Its IUPAC name is [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid
PubChem CID174022466
Molecular FormulaC31H50BN5O12P2
Molecular Weight757.52 g/mol
Exact Mass757.30
IUPAC Name[[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid
SMILESC=C/C=C\C=C(/C)c1cncc(C(=O)NC(C(=O)N[C@@H](CC(C)C)B2OCCN(CCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)CCO2)[C@@H](C)O)c1
InChIInChI=1S/C31H50BN5O12P2/c1-6-7-8-10-22(4)24-18-25(20-33-19-24)29(40)36-28(23(5)38)30(41)34-26(17-21(2)3)32-48-15-13-37(14-16-49-32)12-9-11-27(39)35-31(50(42,43)44)51(45,46)47/h6-8,10,18-21,23,26,28,31,38H,1,9,11-17H2,2-5H3,(H,34,41)(H,35,39)(H,36,40)(H2,42,43,44)(H2,45,46,47)/b8-7-,22-10+/t23-,26+,28?/m1/s1
InChIKeyCMINBRJCCPDNTB-PSAHUBQMSA-N
XLogP1.15
TPSA257.18 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.52
LogP ≤ 51.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid with MolForge

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Related Compounds

[[4-[2-[(1R)-1-[[(3R)-3-hydroxy-2-[(5-phenylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid
CID 174022415
[[hydroxy(methyl)phosphoryl]-[4-[2-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]methyl]phosphonic acid
CID 174022451
hydroxy-[[hydroxy(oxo)phosphaniumyl]-[5-[2-[(1R)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]pentanoylamino]methyl]phosphinate
CID 146768429
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 11641362
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 59855862
4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 145402772
[1,1,2-trihydroxy-4-[2-[2-[3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-4-oxobutan-2-yl]phosphonic acid
CID 145307404
5-(2-morpholin-4-ylethylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 109223173
3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402704
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 11676094
3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402701
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

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid (CID 174022466) is [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid is C=C/C=C\C=C(/C)c1cncc(C(=O)NC(C(=O)N[C@@H](CC(C)C)B2OCCN(CCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)CCO2)[C@@H](C)O)c1.
What is the InChIKey of [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid?
The InChIKey is CMINBRJCCPDNTB-PSAHUBQMSA-N. The full InChI is InChI=1S/C31H50BN5O12P2/c1-6-7-8-10-22(4)24-18-25(20-33-19-24)29(40)36-28(23(5)38)30(41)34-26(17-21(2)3)32-48-15-13-37(14-16-49-32)12-9-11-27(39)35-31(50(42,43)44)51(45,46)47/h6-8,10,18-21,23,26,28,31,38H,1,9,11-17H2,2-5H3,(H,34,41)(H,35,39)(H,36,40)(H2,42,43,44)(H2,45,46,47)/b8-7-,22-10+/t23-,26+,28?/m1/s1.
What are the key properties of [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid?
[[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid has a molecular weight of 757.52 g/mol, XLogP of 1.15, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 174022466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).