4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid

C35H67N5O9 — CID 20746128

IUPAC4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C
InChIInChI=1S/C35H67N5O9/c1-18(2)12-24(27(41)16-30(44)36-23(11)33(47)38-25(13-19(3)4)28(42)17-31(45)46)39-35(49)32(22(9)10)40-34(48)26(14-20(5)6)37-29(43)15-21(7)8/h18-28,30,32,36,41-42,44H,12-17H2,1-11H3,(H,37,43)(H,38,47)(H,39,49)(H,40,48)(H,45,46)
InChIKeyZPPAHNLPMDOHRF-UHFFFAOYSA-N
MW701.95 g/mol
LogP1.65
Rot. Bonds24

About 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid

4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 20746128) has the molecular formula C35H67N5O9 and a molecular weight of 701.95 g/mol. Its IUPAC name is 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
PubChem CID20746128
Molecular FormulaC35H67N5O9
Molecular Weight701.95 g/mol
Exact Mass701.49
IUPAC Name4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C
InChIInChI=1S/C35H67N5O9/c1-18(2)12-24(27(41)16-30(44)36-23(11)33(47)38-25(13-19(3)4)28(42)17-31(45)46)39-35(49)32(22(9)10)40-34(48)26(14-20(5)6)37-29(43)15-21(7)8/h18-28,30,32,36,41-42,44H,12-17H2,1-11H3,(H,37,43)(H,38,47)(H,39,49)(H,40,48)(H,45,46)
InChIKeyZPPAHNLPMDOHRF-UHFFFAOYSA-N
XLogP1.65
TPSA226.42 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.95
LogP ≤ 51.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid with MolForge

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Related Compounds

azane;(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 135397151
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane
CID 158096797
(3S,4S)-3-hydroxy-N-[(2S)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-oxooctan-4-yl]amino]-1-oxopropan-2-yl]-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 160954246
3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-6-methylheptanoic acid
CID 12940681
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 101285882
(2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10574622
(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
CID 163018212
ethyl (3R,4R)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 56845744
(2S)-N-[(2S)-1-[(3-hydroxy-6-methyl-1-oxoheptan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 173329160
2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 175102586
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid (CID 20746128) is 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid is CC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C.
What is the InChIKey of 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is ZPPAHNLPMDOHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N5O9/c1-18(2)12-24(27(41)16-30(44)36-23(11)33(47)38-25(13-19(3)4)28(42)17-31(45)46)39-35(49)32(22(9)10)40-34(48)26(14-20(5)6)37-29(43)15-21(7)8/h18-28,30,32,36,41-42,44H,12-17H2,1-11H3,(H,37,43)(H,38,47)(H,39,49)(H,40,48)(H,45,46).
What are the key properties of 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid?
4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 701.95 g/mol, XLogP of 1.65, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 20746128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).