[(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium

C18H33N4O9+ — CID 162026292

IUPAC[(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium
SMILESC[C@@H]1[C@H](O)OC(C[NH3+])C(O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C18H32N4O9/c1-7-14(13(25)11(6-19)31-18(7)29)30-9(3)17(28)21-8(2)16(27)22-10(15(20)26)4-5-12(23)24/h7-11,13-14,18,25,29H,4-6,19H2,1-3H3,(H2,20,26)(H,21,28)(H,22,27)(H,23,24)/p+1/t7-,8-,9+,10+,11?,13?,14+,18+/m0/s1
InChIKeyYVKLTEZIPIHLHG-OKVAROFDSA-O
MW449.48 g/mol
LogP-3.94
Rot. Bonds11

About [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium

[(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium (PubChem CID 162026292) has the molecular formula C18H33N4O9+ and a molecular weight of 449.48 g/mol. Its IUPAC name is [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium.

Molecular Properties

Compound Name[(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium
PubChem CID162026292
Molecular FormulaC18H33N4O9+
Molecular Weight449.48 g/mol
Exact Mass449.22
IUPAC Name[(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium
SMILESC[C@@H]1[C@H](O)OC(C[NH3+])C(O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C18H32N4O9/c1-7-14(13(25)11(6-19)31-18(7)29)30-9(3)17(28)21-8(2)16(27)22-10(15(20)26)4-5-12(23)24/h7-11,13-14,18,25,29H,4-6,19H2,1-3H3,(H2,20,26)(H,21,28)(H,22,27)(H,23,24)/p+1/t7-,8-,9+,10+,11?,13?,14+,18+/m0/s1
InChIKeyYVKLTEZIPIHLHG-OKVAROFDSA-O
XLogP-3.94
TPSA225.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 5-3.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-5-amino-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropoxycarbonylamino)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 162781736
(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 58753378
(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 10962454
(2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
CID 5487593
(4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10598628
(4R)-4-[[(2S)-2-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10940879
(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 177470335
(2R)-N'-[12-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]dodecyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide
CID 10677531
(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
CID 91803380
2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid
CID 168511139
(2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide
CID 10582204
(6R)-2-[[(4S)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid
CID 5491013

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium?
The IUPAC name of [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium (CID 162026292) is [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium.
What is the SMILES notation for [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium?
The canonical SMILES for [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium is C[C@@H]1[C@H](O)OC(C[NH3+])C(O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O.
What is the InChIKey of [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium?
The InChIKey is YVKLTEZIPIHLHG-OKVAROFDSA-O. The full InChI is InChI=1S/C18H32N4O9/c1-7-14(13(25)11(6-19)31-18(7)29)30-9(3)17(28)21-8(2)16(27)22-10(15(20)26)4-5-12(23)24/h7-11,13-14,18,25,29H,4-6,19H2,1-3H3,(H2,20,26)(H,21,28)(H,22,27)(H,23,24)/p+1/t7-,8-,9+,10+,11?,13?,14+,18+/m0/s1.
What are the key properties of [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium?
[(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium has a molecular weight of 449.48 g/mol, XLogP of -3.94, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium is sourced from PubChem (CID 162026292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).