(4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide

C23H41N3O9 — CID 146393868

IUPAC(4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide
SMILESCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)C(C)=O)C(C)C
InChIInChI=1S/C23H41N3O9/c1-6-7-8-17(29)26-18(12(2)3)22(33)25-14(13(4)27)9-10-16(28)24-11-15-19(30)20(31)21(32)23(34-5)35-15/h12,14-15,18-21,23,30-32H,6-11H2,1-5H3,(H,24,28)(H,25,33)(H,26,29)/t14-,15+,18-,19+,20-,21+,23+/m0/s1
InChIKeyYJYVMSRGRGRHIC-YKEAKUSESA-N
MW503.59 g/mol
LogP-1.26
Rot. Bonds14

About (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide

(4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide (PubChem CID 146393868) has the molecular formula C23H41N3O9 and a molecular weight of 503.59 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide
PubChem CID146393868
Molecular FormulaC23H41N3O9
Molecular Weight503.59 g/mol
Exact Mass503.28
IUPAC Name(4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide
SMILESCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)C(C)=O)C(C)C
InChIInChI=1S/C23H41N3O9/c1-6-7-8-17(29)26-18(12(2)3)22(33)25-14(13(4)27)9-10-16(28)24-11-15-19(30)20(31)21(32)23(34-5)35-15/h12,14-15,18-21,23,30-32H,6-11H2,1-5H3,(H,24,28)(H,25,33)(H,26,29)/t14-,15+,18-,19+,20-,21+,23+/m0/s1
InChIKeyYJYVMSRGRGRHIC-YKEAKUSESA-N
XLogP-1.26
TPSA183.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide with MolForge

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Related Compounds

N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 158746524
(2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide
CID 58899255
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate
CID 122203936
N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;tris(N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide)
CID 161194150
N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 159616515
2-tridecyl-N-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078644
N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide
CID 164706149
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide
CID 146232107
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
2,2-dimethyl-N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanamide
CID 11616084
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide?
The IUPAC name of (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide (CID 146393868) is (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide.
What is the SMILES notation for (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide?
The canonical SMILES for (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide is CCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)C(C)=O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide?
The InChIKey is YJYVMSRGRGRHIC-YKEAKUSESA-N. The full InChI is InChI=1S/C23H41N3O9/c1-6-7-8-17(29)26-18(12(2)3)22(33)25-14(13(4)27)9-10-16(28)24-11-15-19(30)20(31)21(32)23(34-5)35-15/h12,14-15,18-21,23,30-32H,6-11H2,1-5H3,(H,24,28)(H,25,33)(H,26,29)/t14-,15+,18-,19+,20-,21+,23+/m0/s1.
What are the key properties of (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide?
(4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide has a molecular weight of 503.59 g/mol, XLogP of -1.26, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide is sourced from PubChem (CID 146393868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).