methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate

C35H65N5O9 — CID 162816382

IUPACmethyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCCCCC(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C35H65N5O9/c1-12-13-14-28(43)39-31(21(6)7)35(48)40-32(22(8)9)34(47)38-24(15-19(2)3)26(41)17-29(44)36-23(10)33(46)37-25(16-20(4)5)27(42)18-30(45)49-11/h19-27,31-32,41-42H,12-18H2,1-11H3,(H,36,44)(H,37,46)(H,38,47)(H,39,43)(H,40,48)/t23-,24-,25-,26-,27-,31?,32+/m0/s1
InChIKeyFQFFKJZVNXOZQV-XEBRACPOSA-N
MW699.93 g/mol
LogP1.70
Rot. Bonds23

About methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate

methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (PubChem CID 162816382) has the molecular formula C35H65N5O9 and a molecular weight of 699.93 g/mol. Its IUPAC name is methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
PubChem CID162816382
Molecular FormulaC35H65N5O9
Molecular Weight699.93 g/mol
Exact Mass699.48
IUPAC Namemethyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCCCCC(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C35H65N5O9/c1-12-13-14-28(43)39-31(21(6)7)35(48)40-32(22(8)9)34(47)38-24(15-19(2)3)26(41)17-29(44)36-23(10)33(46)37-25(16-20(4)5)27(42)18-30(45)49-11/h19-27,31-32,41-42H,12-18H2,1-11H3,(H,36,44)(H,37,46)(H,38,47)(H,39,43)(H,40,48)/t23-,24-,25-,26-,27-,31?,32+/m0/s1
InChIKeyFQFFKJZVNXOZQV-XEBRACPOSA-N
XLogP1.70
TPSA212.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.93
LogP ≤ 51.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate with MolForge

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Related Compounds

(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
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-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
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
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)-1-[(3-hydroxy-6-methyl-1-oxoheptan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 173329160
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
CID 58057427
(3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
CID 138731326
5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11714362
5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11607040
ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 134825618
(3S,4S)-4-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 118725175

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The IUPAC name of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (CID 162816382) is methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate.
What is the SMILES notation for methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The canonical SMILES for methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate is CCCCC(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The InChIKey is FQFFKJZVNXOZQV-XEBRACPOSA-N. The full InChI is InChI=1S/C35H65N5O9/c1-12-13-14-28(43)39-31(21(6)7)35(48)40-32(22(8)9)34(47)38-24(15-19(2)3)26(41)17-29(44)36-23(10)33(46)37-25(16-20(4)5)27(42)18-30(45)49-11/h19-27,31-32,41-42H,12-18H2,1-11H3,(H,36,44)(H,37,46)(H,38,47)(H,39,43)(H,40,48)/t23-,24-,25-,26-,27-,31?,32+/m0/s1.
What are the key properties of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate has a molecular weight of 699.93 g/mol, XLogP of 1.70, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 162816382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).