(2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate

C60H60BBrF4N6O10 — CID 159619232

IUPAC(2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(-c2c(F)cccc2F)c1.COC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(Br)c1.OB(O)c1c(F)cccc1F
InChIInChI=1S/C30H29F2N3O4.C24H26BrN3O4.C6H5BF2O2/c1-18(2)14-26(35-17-33-24-13-5-4-10-21(24)30(35)38)29(37)34-25(16-27(36)39-3)19-8-6-9-20(15-19)28-22(31)11-7-12-23(28)32;1-15(2)11-21(28-14-26-19-10-5-4-9-18(19)24(28)31)23(30)27-20(13-22(29)32-3)16-7-6-8-17(25)12-16;8-4-2-1-3-5(9)6(4)7(10)11/h4-13,15,17-18,25-26H,14,16H2,1-3H3,(H,34,37);4-10,12,14-15,20-21H,11,13H2,1-3H3,(H,27,30);1-3,10-11H/t25-,26-;20-,21-;/m00./s1
InChIKeyMNRIXXXWYMILQS-ZSTPXDFCSA-N
MW1191.88 g/mol
LogP9.16
Rot. Bonds18

About (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate

(2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate (PubChem CID 159619232) has the molecular formula C60H60BBrF4N6O10 and a molecular weight of 1191.88 g/mol. Its IUPAC name is (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
PubChem CID159619232
Molecular FormulaC60H60BBrF4N6O10
Molecular Weight1191.88 g/mol
Exact Mass1190.36
IUPAC Name(2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(-c2c(F)cccc2F)c1.COC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(Br)c1.OB(O)c1c(F)cccc1F
InChIInChI=1S/C30H29F2N3O4.C24H26BrN3O4.C6H5BF2O2/c1-18(2)14-26(35-17-33-24-13-5-4-10-21(24)30(35)38)29(37)34-25(16-27(36)39-3)19-8-6-9-20(15-19)28-22(31)11-7-12-23(28)32;1-15(2)11-21(28-14-26-19-10-5-4-9-18(19)24(28)31)23(30)27-20(13-22(29)32-3)16-7-6-8-17(25)12-16;8-4-2-1-3-5(9)6(4)7(10)11/h4-13,15,17-18,25-26H,14,16H2,1-3H3,(H,34,37);4-10,12,14-15,20-21H,11,13H2,1-3H3,(H,27,30);1-3,10-11H/t25-,26-;20-,21-;/m00./s1
InChIKeyMNRIXXXWYMILQS-ZSTPXDFCSA-N
XLogP9.16
TPSA221.04 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.88
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
CID 139579959
methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
CID 153352858
(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide
CID 158841273
(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid
CID 153352852
3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid
CID 4835127
methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
CID 175092496
2-methoxyethyl (2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoate
CID 166842177
(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189627
(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 158120675
(2S)-N-(3-bromophenyl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 7581019
(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
CID 146189646
lithium;(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid;methyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;sulfane;hydroxide;hydrate
CID 159274899

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?
The IUPAC name of (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate (CID 159619232) is (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate.
What is the SMILES notation for (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?
The canonical SMILES for (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate is COC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(-c2c(F)cccc2F)c1.COC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(Br)c1.OB(O)c1c(F)cccc1F.
What is the InChIKey of (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?
The InChIKey is MNRIXXXWYMILQS-ZSTPXDFCSA-N. The full InChI is InChI=1S/C30H29F2N3O4.C24H26BrN3O4.C6H5BF2O2/c1-18(2)14-26(35-17-33-24-13-5-4-10-21(24)30(35)38)29(37)34-25(16-27(36)39-3)19-8-6-9-20(15-19)28-22(31)11-7-12-23(28)32;1-15(2)11-21(28-14-26-19-10-5-4-9-18(19)24(28)31)23(30)27-20(13-22(29)32-3)16-7-6-8-17(25)12-16;8-4-2-1-3-5(9)6(4)7(10)11/h4-13,15,17-18,25-26H,14,16H2,1-3H3,(H,34,37);4-10,12,14-15,20-21H,11,13H2,1-3H3,(H,27,30);1-3,10-11H/t25-,26-;20-,21-;/m00./s1.
What are the key properties of (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?
(2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate has a molecular weight of 1191.88 g/mol, XLogP of 9.16, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate is sourced from PubChem (CID 159619232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).