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

C31H42BN5O8 — CID 154504581

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)C[C@](CC(=O)N(C)C)(C(=O)N(C)C)O1
InChIInChI=1S/C31H42BN5O8/c1-19(2)16-24(32-44-26(40)18-31(45-32,30(43)37(6)7)17-25(39)36(4)5)34-29(42)27(20(3)38)35-28(41)23-15-11-14-22(33-23)21-12-9-8-10-13-21/h8-15,19-20,24,27,38H,16-18H2,1-7H3,(H,34,42)(H,35,41)/t20-,24+,27+,31-/m1/s1
InChIKeyJKWZUCKERJJLKO-JMGKETIISA-N
MW623.52 g/mol
LogP1.05
Rot. Bonds12

About 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

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 (PubChem CID 154504581) has the molecular formula C31H42BN5O8 and a molecular weight of 623.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154504581
Molecular FormulaC31H42BN5O8
Molecular Weight623.52 g/mol
Exact Mass623.31
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)C[C@](CC(=O)N(C)C)(C(=O)N(C)C)O1
InChIInChI=1S/C31H42BN5O8/c1-19(2)16-24(32-44-26(40)18-31(45-32,30(43)37(6)7)17-25(39)36(4)5)34-29(42)27(20(3)38)35-28(41)23-15-11-14-22(33-23)21-12-9-8-10-13-21/h8-15,19-20,24,27,38H,16-18H2,1-7H3,(H,34,42)(H,35,41)/t20-,24+,27+,31-/m1/s1
InChIKeyJKWZUCKERJJLKO-JMGKETIISA-N
XLogP1.05
TPSA167.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.52
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)C[C@](CC(=O)N(C)C)(C(=O)N(C)C)O1.
What is the InChIKey of 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?
The InChIKey is JKWZUCKERJJLKO-JMGKETIISA-N. The full InChI is InChI=1S/C31H42BN5O8/c1-19(2)16-24(32-44-26(40)18-31(45-32,30(43)37(6)7)17-25(39)36(4)5)34-29(42)27(20(3)38)35-28(41)23-15-11-14-22(33-23)21-12-9-8-10-13-21/h8-15,19-20,24,27,38H,16-18H2,1-7H3,(H,34,42)(H,35,41)/t20-,24+,27+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 623.52 g/mol, XLogP of 1.05, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154504581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).