[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid

C31H39BN4O8 — CID 52949981

IUPAC[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ccc(OC)cn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C31H39BN4O8/c1-19(2)28(31(39)35-27(32(40)41)17-21-8-12-23(43-4)13-9-21)36-30(38)26(16-20-6-10-22(42-3)11-7-20)34-29(37)25-15-14-24(44-5)18-33-25/h6-15,18-19,26-28,40-41H,16-17H2,1-5H3,(H,34,37)(H,35,39)(H,36,38)/t26-,27-,28-/m0/s1
InChIKeyCQFKKTRZBJGSHV-KCHLEUMXSA-N
MW606.49 g/mol
LogP1.33
Rot. Bonds15

About [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (PubChem CID 52949981) has the molecular formula C31H39BN4O8 and a molecular weight of 606.49 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
PubChem CID52949981
Molecular FormulaC31H39BN4O8
Molecular Weight606.49 g/mol
Exact Mass606.29
IUPAC Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ccc(OC)cn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C31H39BN4O8/c1-19(2)28(31(39)35-27(32(40)41)17-21-8-12-23(43-4)13-9-21)36-30(38)26(16-20-6-10-22(42-3)11-7-20)34-29(37)25-15-14-24(44-5)18-33-25/h6-15,18-19,26-28,40-41H,16-17H2,1-5H3,(H,34,37)(H,35,39)(H,36,38)/t26-,27-,28-/m0/s1
InChIKeyCQFKKTRZBJGSHV-KCHLEUMXSA-N
XLogP1.33
TPSA168.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.49
LogP ≤ 51.33
H-Bond Donors ≤ 55
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 [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (CID 52949981) is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ccc(OC)cn2)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The InChIKey is CQFKKTRZBJGSHV-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H39BN4O8/c1-19(2)28(31(39)35-27(32(40)41)17-21-8-12-23(43-4)13-9-21)36-30(38)26(16-20-6-10-22(42-3)11-7-20)34-29(37)25-15-14-24(44-5)18-33-25/h6-15,18-19,26-28,40-41H,16-17H2,1-5H3,(H,34,37)(H,35,39)(H,36,38)/t26-,27-,28-/m0/s1.
What are the key properties of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid has a molecular weight of 606.49 g/mol, XLogP of 1.33, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(5-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 52949981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).