(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid

C25H36N4O6 — CID 165125107

IUPAC(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
SMILESCC(C)C[C@@H](C(=O)N(C)[C@H](CCc1nc(-c2ccccc2)no1)C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36N4O6/c1-16(2)15-19(29(7)24(33)34-25(3,4)5)22(30)28(6)18(23(31)32)13-14-20-26-21(27-35-20)17-11-9-8-10-12-17/h8-12,16,18-19H,13-15H2,1-7H3,(H,31,32)/t18-,19+/m1/s1
InChIKeyAZLSOZRCGUJMKQ-MOPGFXCFSA-N
MW488.59 g/mol
LogP3.86
Rot. Bonds10

About (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid

(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid (PubChem CID 165125107) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
PubChem CID165125107
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Name(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
SMILESCC(C)C[C@@H](C(=O)N(C)[C@H](CCc1nc(-c2ccccc2)no1)C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36N4O6/c1-16(2)15-19(29(7)24(33)34-25(3,4)5)22(30)28(6)18(23(31)32)13-14-20-26-21(27-35-20)17-11-9-8-10-12-17/h8-12,16,18-19H,13-15H2,1-7H3,(H,31,32)/t18-,19+/m1/s1
InChIKeyAZLSOZRCGUJMKQ-MOPGFXCFSA-N
XLogP3.86
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid
CID 174203031
(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid
CID 165124923
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 174569483
(2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 175958310
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
3-methyl-N-(2-phenylethyl)-N-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 83280014
tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 131714439
(2S,4R)-5-benzoyloxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 11245491
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-N-(1-phenylethyl)butanamide
CID 83280002
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
N-methyl-2-phenoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 6463137
2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
CID 119358642

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid?
The IUPAC name of (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid (CID 165125107) is (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid?
The canonical SMILES for (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid is CC(C)C[C@@H](C(=O)N(C)[C@H](CCc1nc(-c2ccccc2)no1)C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid?
The InChIKey is AZLSOZRCGUJMKQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-16(2)15-19(29(7)24(33)34-25(3,4)5)22(30)28(6)18(23(31)32)13-14-20-26-21(27-35-20)17-11-9-8-10-12-17/h8-12,16,18-19H,13-15H2,1-7H3,(H,31,32)/t18-,19+/m1/s1.
What are the key properties of (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid?
(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid has a molecular weight of 488.59 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid is sourced from PubChem (CID 165125107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).