(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid

C41H62N4O7S — CID 159676759

IUPAC(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
SMILESCCCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C1(C)CCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C41H62N4O7S/c1-11-13-36(47)52-34(23-33(25(3)4)45(10)39(49)31(27(6)12-2)22-35(46)41(8)18-19-44(41)9)38-43-32(24-53-38)37(48)42-30(20-28(7)40(50)51)21-29-16-14-26(5)15-17-29/h14-17,24-25,27-28,30-31,33-34H,11-13,18-23H2,1-10H3,(H,42,48)(H,50,51)/t27-,28-,30+,31-,33+,34+,41?/m0/s1
InChIKeyBKUBTBHOBBJVPF-LKJJSAFGSA-N
MW755.03 g/mol
LogP6.88
Rot. Bonds21

About (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid (PubChem CID 159676759) has the molecular formula C41H62N4O7S and a molecular weight of 755.03 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
PubChem CID159676759
Molecular FormulaC41H62N4O7S
Molecular Weight755.03 g/mol
Exact Mass754.43
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
SMILESCCCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C1(C)CCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C41H62N4O7S/c1-11-13-36(47)52-34(23-33(25(3)4)45(10)39(49)31(27(6)12-2)22-35(46)41(8)18-19-44(41)9)38-43-32(24-53-38)37(48)42-30(20-28(7)40(50)51)21-29-16-14-26(5)15-17-29/h14-17,24-25,27-28,30-31,33-34H,11-13,18-23H2,1-10H3,(H,42,48)(H,50,51)/t27-,28-,30+,31-,33+,34+,41?/m0/s1
InChIKeyBKUBTBHOBBJVPF-LKJJSAFGSA-N
XLogP6.88
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.03
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid with MolForge

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Related Compounds

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-1-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
CID 159676756
4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 169493684
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 158927688
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid
CID 159501298
4-[[2-[3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137360997
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 130364552
4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949477
(2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 130343005
[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-[4-[[(2R,4S)-5-hydrazinyl-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 155014310
4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid
CID 137361056
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 130382834

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid (CID 159676759) is (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid is CCCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C1(C)CCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?
The InChIKey is BKUBTBHOBBJVPF-LKJJSAFGSA-N. The full InChI is InChI=1S/C41H62N4O7S/c1-11-13-36(47)52-34(23-33(25(3)4)45(10)39(49)31(27(6)12-2)22-35(46)41(8)18-19-44(41)9)38-43-32(24-53-38)37(48)42-30(20-28(7)40(50)51)21-29-16-14-26(5)15-17-29/h14-17,24-25,27-28,30-31,33-34H,11-13,18-23H2,1-10H3,(H,42,48)(H,50,51)/t27-,28-,30+,31-,33+,34+,41?/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid has a molecular weight of 755.03 g/mol, XLogP of 6.88, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 159676759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).