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

C26H32BN3O7S — CID 154504681

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)CS[C@H](C)C(=O)O1
InChIInChI=1S/C26H32BN3O7S/c1-15(2)13-21(27-36-22(32)14-38-17(4)26(35)37-27)29-25(34)23(16(3)31)30-24(33)20-12-8-11-19(28-20)18-9-6-5-7-10-18/h5-12,15-17,21,23,31H,13-14H2,1-4H3,(H,29,34)(H,30,33)/t16-,17-,21+,23+/m1/s1
InChIKeyNXNWHXGMVIOZRV-RVLCIERPSA-N
MW541.44 g/mol
LogP2.01
Rot. Bonds9

About 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

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 (PubChem CID 154504681) has the molecular formula C26H32BN3O7S and a molecular weight of 541.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154504681
Molecular FormulaC26H32BN3O7S
Molecular Weight541.44 g/mol
Exact Mass541.21
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)CS[C@H](C)C(=O)O1
InChIInChI=1S/C26H32BN3O7S/c1-15(2)13-21(27-36-22(32)14-38-17(4)26(35)37-27)29-25(34)23(16(3)31)30-24(33)20-12-8-11-19(28-20)18-9-6-5-7-10-18/h5-12,15-17,21,23,31H,13-14H2,1-4H3,(H,29,34)(H,30,33)/t16-,17-,21+,23+/m1/s1
InChIKeyNXNWHXGMVIOZRV-RVLCIERPSA-N
XLogP2.01
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
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(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid
CID 118728021
[(1R)-1-[[(2S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
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S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate
CID 73387273
S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate
CID 73387275
S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate
CID 73387370
S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 138486045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)CS[C@H](C)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is NXNWHXGMVIOZRV-RVLCIERPSA-N. The full InChI is InChI=1S/C26H32BN3O7S/c1-15(2)13-21(27-36-22(32)14-38-17(4)26(35)37-27)29-25(34)23(16(3)31)30-24(33)20-12-8-11-19(28-20)18-9-6-5-7-10-18/h5-12,15-17,21,23,31H,13-14H2,1-4H3,(H,29,34)(H,30,33)/t16-,17-,21+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 541.44 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154504681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).