[(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

C30H35BCl2N4O7 — CID 52941484

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2nc(Cl)ccc2Cl)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H35BCl2N4O7/c1-17(2)26(29(39)35-24(31(41)42)16-19-7-11-21(44-4)12-8-19)37-28(38)23(15-18-5-9-20(43-3)10-6-18)34-30(40)27-22(32)13-14-25(33)36-27/h5-14,17,23-24,26,41-42H,15-16H2,1-4H3,(H,34,40)(H,35,39)(H,37,38)/t23-,24-,26-/m0/s1
InChIKeyHATSFJFXRDFWFD-GNKBHMEESA-N
MW645.35 g/mol
LogP2.63
Rot. Bonds14

About [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (PubChem CID 52941484) has the molecular formula C30H35BCl2N4O7 and a molecular weight of 645.35 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
PubChem CID52941484
Molecular FormulaC30H35BCl2N4O7
Molecular Weight645.35 g/mol
Exact Mass644.20
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2nc(Cl)ccc2Cl)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H35BCl2N4O7/c1-17(2)26(29(39)35-24(31(41)42)16-19-7-11-21(44-4)12-8-19)37-28(38)23(15-18-5-9-20(43-3)10-6-18)34-30(40)27-22(32)13-14-25(33)36-27/h5-14,17,23-24,26,41-42H,15-16H2,1-4H3,(H,34,40)(H,35,39)(H,37,38)/t23-,24-,26-/m0/s1
InChIKeyHATSFJFXRDFWFD-GNKBHMEESA-N
XLogP2.63
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.35
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (CID 52941484) is [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2nc(Cl)ccc2Cl)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The InChIKey is HATSFJFXRDFWFD-GNKBHMEESA-N. The full InChI is InChI=1S/C30H35BCl2N4O7/c1-17(2)26(29(39)35-24(31(41)42)16-19-7-11-21(44-4)12-8-19)37-28(38)23(15-18-5-9-20(43-3)10-6-18)34-30(40)27-22(32)13-14-25(33)36-27/h5-14,17,23-24,26,41-42H,15-16H2,1-4H3,(H,34,40)(H,35,39)(H,37,38)/t23-,24-,26-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid has a molecular weight of 645.35 g/mol, XLogP of 2.63, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is sourced from PubChem (CID 52941484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).