11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid

C28H53N5O8S — CID 174154874

IUPAC11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid
SMILESC[C@@H](CSCC(N)=O)C(=O)NCCOCCOCC(=O)N[C@@H](CCCN)C(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H53N5O8S/c1-22(20-42-21-24(30)34)27(38)32-15-16-40-17-18-41-19-25(35)33-23(11-10-13-29)28(39)31-14-9-7-5-3-2-4-6-8-12-26(36)37/h22-23H,2-21,29H2,1H3,(H2,30,34)(H,31,39)(H,32,38)(H,33,35)(H,36,37)/t22-,23-/m0/s1
InChIKeyDSOUHAFLKBHLEK-GOTSBHOMSA-N
MW619.83 g/mol
LogP0.93
Rot. Bonds29

About 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid

11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid (PubChem CID 174154874) has the molecular formula C28H53N5O8S and a molecular weight of 619.83 g/mol. Its IUPAC name is 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid
PubChem CID174154874
Molecular FormulaC28H53N5O8S
Molecular Weight619.83 g/mol
Exact Mass619.36
IUPAC Name11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid
SMILESC[C@@H](CSCC(N)=O)C(=O)NCCOCCOCC(=O)N[C@@H](CCCN)C(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H53N5O8S/c1-22(20-42-21-24(30)34)27(38)32-15-16-40-17-18-41-19-25(35)33-23(11-10-13-29)28(39)31-14-9-7-5-3-2-4-6-8-12-26(36)37/h22-23H,2-21,29H2,1H3,(H2,30,34)(H,31,39)(H,32,38)(H,33,35)(H,36,37)/t22-,23-/m0/s1
InChIKeyDSOUHAFLKBHLEK-GOTSBHOMSA-N
XLogP0.93
TPSA212.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid with MolForge

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Related Compounds

11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174154873
11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174271229
11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid
CID 174274781
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 86674620
18-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118610094
18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123632372
11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 171747730
N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
CID 162478353
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid
CID 161307094
18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
CID 158898054
18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387522

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid?
The IUPAC name of 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid (CID 174154874) is 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid?
The canonical SMILES for 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid is C[C@@H](CSCC(N)=O)C(=O)NCCOCCOCC(=O)N[C@@H](CCCN)C(=O)NCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid?
The InChIKey is DSOUHAFLKBHLEK-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H53N5O8S/c1-22(20-42-21-24(30)34)27(38)32-15-16-40-17-18-41-19-25(35)33-23(11-10-13-29)28(39)31-14-9-7-5-3-2-4-6-8-12-26(36)37/h22-23H,2-21,29H2,1H3,(H2,30,34)(H,31,39)(H,32,38)(H,33,35)(H,36,37)/t22-,23-/m0/s1.
What are the key properties of 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid?
11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid has a molecular weight of 619.83 g/mol, XLogP of 0.93, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid is sourced from PubChem (CID 174154874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).