3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid

C26H49N3O7 — CID 123803754

IUPAC3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
SMILESCCC(C)C(C(CC(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H49N3O7/c1-13-17(6)22(18(35-12)14-19(30)31)28(10)24(33)20(15(2)3)27-23(32)21(16(4)5)29(11)25(34)36-26(7,8)9/h15-18,20-22H,13-14H2,1-12H3,(H,27,32)(H,30,31)
InChIKeyROZBTBRFSGGSDE-UHFFFAOYSA-N
MW515.69 g/mol
LogP3.38
Rot. Bonds13

About 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid

3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid (PubChem CID 123803754) has the molecular formula C26H49N3O7 and a molecular weight of 515.69 g/mol. Its IUPAC name is 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
PubChem CID123803754
Molecular FormulaC26H49N3O7
Molecular Weight515.69 g/mol
Exact Mass515.36
IUPAC Name3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
SMILESCCC(C)C(C(CC(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H49N3O7/c1-13-17(6)22(18(35-12)14-19(30)31)28(10)24(33)20(15(2)3)27-23(32)21(16(4)5)29(11)25(34)36-26(7,8)9/h15-18,20-22H,13-14H2,1-12H3,(H,27,32)(H,30,31)
InChIKeyROZBTBRFSGGSDE-UHFFFAOYSA-N
XLogP3.38
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 10599379
[1-[[1-[(1-carboxy-2-methoxy-4-methylhexan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
CID 20708606
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138691732
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
(2S)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
CID 130443240
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-ethyl-3-methoxy-5-methylheptanamide
CID 147189500
(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoic acid
CID 164953869
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 164586546
(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 134458776
2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 175818730

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid?
The IUPAC name of 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid (CID 123803754) is 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid.
What is the SMILES notation for 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid?
The canonical SMILES for 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid is CCC(C)C(C(CC(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid?
The InChIKey is ROZBTBRFSGGSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O7/c1-13-17(6)22(18(35-12)14-19(30)31)28(10)24(33)20(15(2)3)27-23(32)21(16(4)5)29(11)25(34)36-26(7,8)9/h15-18,20-22H,13-14H2,1-12H3,(H,27,32)(H,30,31).
What are the key properties of 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid?
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid has a molecular weight of 515.69 g/mol, XLogP of 3.38, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid is sourced from PubChem (CID 123803754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).