(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

C22H38N4O12 — CID 162781736

IUPAC(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
SMILESCC(C)COC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](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/C22H38N4O12/c1-9(2)8-36-22(35)26-15-17(16(30)13(7-27)38-21(15)34)37-11(4)20(33)24-10(3)19(32)25-12(18(23)31)5-6-14(28)29/h9-13,15-17,21,27,30,34H,5-8H2,1-4H3,(H2,23,31)(H,24,33)(H,25,32)(H,26,35)(H,28,29)/t10-,11+,12+,13+,15+,16+,17+,21?/m0/s1
InChIKeyAGXMCAIPNXLODU-LXYMIXPKSA-N
MW550.56 g/mol
LogP-3.08
Rot. Bonds14

About (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

(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 (PubChem CID 162781736) has the molecular formula C22H38N4O12 and a molecular weight of 550.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162781736
Molecular FormulaC22H38N4O12
Molecular Weight550.56 g/mol
Exact Mass550.25
IUPAC Name(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
SMILESCC(C)COC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](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/C22H38N4O12/c1-9(2)8-36-22(35)26-15-17(16(30)13(7-27)38-21(15)34)37-11(4)20(33)24-10(3)19(32)25-12(18(23)31)5-6-14(28)29/h9-13,15-17,21,27,30,34H,5-8H2,1-4H3,(H2,23,31)(H,24,33)(H,25,32)(H,26,35)(H,28,29)/t10-,11+,12+,13+,15+,16+,17+,21?/m0/s1
InChIKeyAGXMCAIPNXLODU-LXYMIXPKSA-N
XLogP-3.08
TPSA256.07 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 5-3.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (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 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)-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
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
(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
(2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid
CID 162976979
[(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
(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)-2-[[(2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 5288891
(2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 101471531
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)COC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](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)-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?
The InChIKey is AGXMCAIPNXLODU-LXYMIXPKSA-N. The full InChI is InChI=1S/C22H38N4O12/c1-9(2)8-36-22(35)26-15-17(16(30)13(7-27)38-21(15)34)37-11(4)20(33)24-10(3)19(32)25-12(18(23)31)5-6-14(28)29/h9-13,15-17,21,27,30,34H,5-8H2,1-4H3,(H2,23,31)(H,24,33)(H,25,32)(H,26,35)(H,28,29)/t10-,11+,12+,13+,15+,16+,17+,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.56 g/mol, XLogP of -3.08, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162781736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).