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

C28H37BN4O7 — CID 154504515

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@@H](CC(=O)NC(C)C)O1
InChIInChI=1S/C28H37BN4O7/c1-16(2)14-23(29-39-22(28(38)40-29)15-24(35)30-17(3)4)32-27(37)25(18(5)34)33-26(36)21-13-9-12-20(31-21)19-10-7-6-8-11-19/h6-13,16-18,22-23,25,34H,14-15H2,1-5H3,(H,30,35)(H,32,37)(H,33,36)/t18-,22-,23+,25+/m1/s1
InChIKeyXXIYAJLQBFULGJ-FHJKJHCTSA-N
MW552.44 g/mol
LogP1.64
Rot. Bonds12

About 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

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 (PubChem CID 154504515) has the molecular formula C28H37BN4O7 and a molecular weight of 552.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154504515
Molecular FormulaC28H37BN4O7
Molecular Weight552.44 g/mol
Exact Mass552.28
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@@H](CC(=O)NC(C)C)O1
InChIInChI=1S/C28H37BN4O7/c1-16(2)14-23(29-39-22(28(38)40-29)15-24(35)30-17(3)4)32-27(37)25(18(5)34)33-26(36)21-13-9-12-20(31-21)19-10-7-6-8-11-19/h6-13,16-18,22-23,25,34H,14-15H2,1-5H3,(H,30,35)(H,32,37)(H,33,36)/t18-,22-,23+,25+/m1/s1
InChIKeyXXIYAJLQBFULGJ-FHJKJHCTSA-N
XLogP1.64
TPSA155.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@@H](CC(=O)NC(C)C)O1.
What is the InChIKey of 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?
The InChIKey is XXIYAJLQBFULGJ-FHJKJHCTSA-N. The full InChI is InChI=1S/C28H37BN4O7/c1-16(2)14-23(29-39-22(28(38)40-29)15-24(35)30-17(3)4)32-27(37)25(18(5)34)33-26(36)21-13-9-12-20(31-21)19-10-7-6-8-11-19/h6-13,16-18,22-23,25,34H,14-15H2,1-5H3,(H,30,35)(H,32,37)(H,33,36)/t18-,22-,23+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 552.44 g/mol, XLogP of 1.64, 12 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-[(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 is sourced from PubChem (CID 154504515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).