[(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid

C33H53BN4O6S — CID 157154576

IUPAC[(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESCCC(C)[C@H](CC(=O)[C@@H](NC)C(C)C)C(=O)N(C)[C@H](CC(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)B(O)O)cs1)C(C)C
InChIInChI=1S/C33H53BN4O6S/c1-10-22(6)24(17-27(39)30(35-7)21(4)5)33(41)38(8)26(20(2)3)18-28(44-9)32-36-25(19-45-32)31(40)37-29(34(42)43)16-23-14-12-11-13-15-23/h11-15,19-22,24,26,28-30,35,42-43H,10,16-18H2,1-9H3,(H,37,40)/t22?,24-,26+,28?,29-,30-/m0/s1
InChIKeyYXSPJNQLGCYPLH-MGHMTGCESA-N
MW644.69 g/mol
LogP3.92
Rot. Bonds19

About [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid (PubChem CID 157154576) has the molecular formula C33H53BN4O6S and a molecular weight of 644.69 g/mol. Its IUPAC name is [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid
PubChem CID157154576
Molecular FormulaC33H53BN4O6S
Molecular Weight644.69 g/mol
Exact Mass644.38
IUPAC Name[(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESCCC(C)[C@H](CC(=O)[C@@H](NC)C(C)C)C(=O)N(C)[C@H](CC(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)B(O)O)cs1)C(C)C
InChIInChI=1S/C33H53BN4O6S/c1-10-22(6)24(17-27(39)30(35-7)21(4)5)33(41)38(8)26(20(2)3)18-28(44-9)32-36-25(19-45-32)31(40)37-29(34(42)43)16-23-14-12-11-13-15-23/h11-15,19-22,24,26,28-30,35,42-43H,10,16-18H2,1-9H3,(H,37,40)/t22?,24-,26+,28?,29-,30-/m0/s1
InChIKeyYXSPJNQLGCYPLH-MGHMTGCESA-N
XLogP3.92
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.69
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid with MolForge

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Related Compounds

(4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid
CID 118087208
2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide
CID 123648153
(4S)-3-hydroxy-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 118087201
2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[(2S)-4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide
CID 118087222
2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
CID 58122524
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516317
ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol
CID 142601603
4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 160665504
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521602
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-aminobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158558891
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118447359
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid (CID 157154576) is [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid is CCC(C)[C@H](CC(=O)[C@@H](NC)C(C)C)C(=O)N(C)[C@H](CC(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)B(O)O)cs1)C(C)C.
What is the InChIKey of [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is YXSPJNQLGCYPLH-MGHMTGCESA-N. The full InChI is InChI=1S/C33H53BN4O6S/c1-10-22(6)24(17-27(39)30(35-7)21(4)5)33(41)38(8)26(20(2)3)18-28(44-9)32-36-25(19-45-32)31(40)37-29(34(42)43)16-23-14-12-11-13-15-23/h11-15,19-22,24,26,28-30,35,42-43H,10,16-18H2,1-9H3,(H,37,40)/t22?,24-,26+,28?,29-,30-/m0/s1.
What are the key properties of [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 644.69 g/mol, XLogP of 3.92, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 157154576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).