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

C30H36BClN4O7 — CID 52941482

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-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)c2ncccc2Cl)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H36BClN4O7/c1-18(2)26(29(38)35-25(31(40)41)17-20-9-13-22(43-4)14-10-20)36-28(37)24(16-19-7-11-21(42-3)12-8-19)34-30(39)27-23(32)6-5-15-33-27/h5-15,18,24-26,40-41H,16-17H2,1-4H3,(H,34,39)(H,35,38)(H,36,37)/t24-,25-,26-/m0/s1
InChIKeyYWJYDEHLDSJPBD-GSDHBNRESA-N
MW610.90 g/mol
LogP1.97
Rot. Bonds14

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

[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (PubChem CID 52941482) has the molecular formula C30H36BClN4O7 and a molecular weight of 610.90 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-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-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
PubChem CID52941482
Molecular FormulaC30H36BClN4O7
Molecular Weight610.90 g/mol
Exact Mass610.24
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-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)c2ncccc2Cl)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H36BClN4O7/c1-18(2)26(29(38)35-25(31(40)41)17-20-9-13-22(43-4)14-10-20)36-28(37)24(16-19-7-11-21(42-3)12-8-19)34-30(39)27-23(32)6-5-15-33-27/h5-15,18,24-26,40-41H,16-17H2,1-4H3,(H,34,39)(H,35,38)(H,36,37)/t24-,25-,26-/m0/s1
InChIKeyYWJYDEHLDSJPBD-GSDHBNRESA-N
XLogP1.97
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.90
LogP ≤ 51.97
H-Bond Donors ≤ 55
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 [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-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-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (CID 52941482) is [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-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-chloropyridine-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-chloropyridine-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)c2ncccc2Cl)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The InChIKey is YWJYDEHLDSJPBD-GSDHBNRESA-N. The full InChI is InChI=1S/C30H36BClN4O7/c1-18(2)26(29(38)35-25(31(40)41)17-20-9-13-22(43-4)14-10-20)36-28(37)24(16-19-7-11-21(42-3)12-8-19)34-30(39)27-23(32)6-5-15-33-27/h5-15,18,24-26,40-41H,16-17H2,1-4H3,(H,34,39)(H,35,38)(H,36,37)/t24-,25-,26-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid has a molecular weight of 610.90 g/mol, XLogP of 1.97, 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-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is sourced from PubChem (CID 52941482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).