(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

C45H81N7O19 — CID 10677531

IUPAC(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
SMILESCC(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(=O)N[C@@H](C)C(=O)CC[C@@H](NCCCCCCCCCCCCNC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(N)=O)C(N)=O
InChIInChI=1S/C45H81N7O19/c1-23(50-42(64)25(3)68-37-33(57)30(21-53)70-44(66)35(37)59)29(55)17-15-27(39(46)61)48-19-13-11-9-7-5-6-8-10-12-14-20-49-32(56)18-16-28(40(47)62)52-41(63)24(2)51-43(65)26(4)69-38-34(58)31(22-54)71-45(67)36(38)60/h23-28,30-31,33-38,44-45,48,53-54,57-60,66-67H,5-22H2,1-4H3,(H2,46,61)(H2,47,62)(H,49,56)(H,50,64)(H,51,65)(H,52,63)/t23-,24-,25?,26?,27+,28+,30+,31+,33+,34+,35+,36+,37-,38-,44?,45?/m0/s1
InChIKeyBDEKIMGARNLFKL-VLKUNLKWSA-N
MW1024.17 g/mol
LogP-5.03
Rot. Bonds35

About (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

(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 (PubChem CID 10677531) has the molecular formula C45H81N7O19 and a molecular weight of 1024.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10677531
Molecular FormulaC45H81N7O19
Molecular Weight1024.17 g/mol
Exact Mass1023.56
IUPAC Name(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
SMILESCC(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(=O)N[C@@H](C)C(=O)CC[C@@H](NCCCCCCCCCCCCNC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(N)=O)C(N)=O
InChIInChI=1S/C45H81N7O19/c1-23(50-42(64)25(3)68-37-33(57)30(21-53)70-44(66)35(37)59)29(55)17-15-27(39(46)61)48-19-13-11-9-7-5-6-8-10-12-14-20-49-32(56)18-16-28(40(47)62)52-41(63)24(2)51-43(65)26(4)69-38-34(58)31(22-54)71-45(67)36(38)60/h23-28,30-31,33-38,44-45,48,53-54,57-60,66-67H,5-22H2,1-4H3,(H2,46,61)(H2,47,62)(H,49,56)(H,50,64)(H,51,65)(H,52,63)/t23-,24-,25?,26?,27+,28+,30+,31+,33+,34+,35+,36+,37-,38-,44?,45?/m0/s1
InChIKeyBDEKIMGARNLFKL-VLKUNLKWSA-N
XLogP-5.03
TPSA430.44 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.17
LogP ≤ 5-5.03
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid
CID 168511093
(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-[[(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-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]acetic acid
CID 168511163
2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[3-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]hexanoyl]amino]propanoic acid
CID 168510912

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(=O)N[C@@H](C)C(=O)CC[C@@H](NCCCCCCCCCCCCNC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(N)=O)C(N)=O.
What is the InChIKey of (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?
The InChIKey is BDEKIMGARNLFKL-VLKUNLKWSA-N. The full InChI is InChI=1S/C45H81N7O19/c1-23(50-42(64)25(3)68-37-33(57)30(21-53)70-44(66)35(37)59)29(55)17-15-27(39(46)61)48-19-13-11-9-7-5-6-8-10-12-14-20-49-32(56)18-16-28(40(47)62)52-41(63)24(2)51-43(65)26(4)69-38-34(58)31(22-54)71-45(67)36(38)60/h23-28,30-31,33-38,44-45,48,53-54,57-60,66-67H,5-22H2,1-4H3,(H2,46,61)(H2,47,62)(H,49,56)(H,50,64)(H,51,65)(H,52,63)/t23-,24-,25?,26?,27+,28+,30+,31+,33+,34+,35+,36+,37-,38-,44?,45?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1024.17 g/mol, XLogP of -5.03, 35 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10677531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).