2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid

C43H78N6O13 — CID 24839939

IUPAC2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)OC(C(C=O)NC(C)=O)C(O)C(O)CO)C(N)=O)C(=O)O
InChIInChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36(54)45-26-21-20-22-33(43(60)61)48-37(55)25-24-32(40(44)57)49-41(58)29(2)46-42(59)30(3)62-39(38(56)35(53)28-51)34(27-50)47-31(4)52/h27,29-30,32-35,38-39,51,53,56H,5-26,28H2,1-4H3,(H2,44,57)(H,45,54)(H,46,59)(H,47,52)(H,48,55)(H,49,58)(H,60,61)/t29-,30+,32+,33?,34?,35?,38?,39?/m0/s1
InChIKeyIKSJCVFYCIKDTB-FIHMGRTPSA-N
MW887.13 g/mol
LogP1.55
Rot. Bonds39

About 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid

2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid (PubChem CID 24839939) has the molecular formula C43H78N6O13 and a molecular weight of 887.13 g/mol. Its IUPAC name is 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
PubChem CID24839939
Molecular FormulaC43H78N6O13
Molecular Weight887.13 g/mol
Exact Mass886.56
IUPAC Name2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)OC(C(C=O)NC(C)=O)C(O)C(O)CO)C(N)=O)C(=O)O
InChIInChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36(54)45-26-21-20-22-33(43(60)61)48-37(55)25-24-32(40(44)57)49-41(58)29(2)46-42(59)30(3)62-39(38(56)35(53)28-51)34(27-50)47-31(4)52/h27,29-30,32-35,38-39,51,53,56H,5-26,28H2,1-4H3,(H2,44,57)(H,45,54)(H,46,59)(H,47,52)(H,48,55)(H,49,58)(H,60,61)/t29-,30+,32+,33?,34?,35?,38?,39?/m0/s1
InChIKeyIKSJCVFYCIKDTB-FIHMGRTPSA-N
XLogP1.55
TPSA312.88 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.13
LogP ≤ 51.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid with MolForge

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Related Compounds

(4R)-4-[[(2R)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 131855263
4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 5224860
2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 54295333
2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid
CID 88602715
2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid
CID 22823854
2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22823809
(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 139516786
4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 57047494
2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid
CID 54114945
4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid
CID 22823781
4-[2-[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 22823824
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid?
The IUPAC name of 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid (CID 24839939) is 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid.
What is the SMILES notation for 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid?
The canonical SMILES for 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid is CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)OC(C(C=O)NC(C)=O)C(O)C(O)CO)C(N)=O)C(=O)O.
What is the InChIKey of 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid?
The InChIKey is IKSJCVFYCIKDTB-FIHMGRTPSA-N. The full InChI is InChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36(54)45-26-21-20-22-33(43(60)61)48-37(55)25-24-32(40(44)57)49-41(58)29(2)46-42(59)30(3)62-39(38(56)35(53)28-51)34(27-50)47-31(4)52/h27,29-30,32-35,38-39,51,53,56H,5-26,28H2,1-4H3,(H2,44,57)(H,45,54)(H,46,59)(H,47,52)(H,48,55)(H,49,58)(H,60,61)/t29-,30+,32+,33?,34?,35?,38?,39?/m0/s1.
What are the key properties of 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid?
2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid has a molecular weight of 887.13 g/mol, XLogP of 1.55, 39 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid is sourced from PubChem (CID 24839939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).