(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid

C38H66N6O6 — CID 44612681

IUPAC(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C38H66N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-34(45)43-32(25-21-23-28-39)36(47)41-30(2)35(46)44-33(26-22-24-29-40)37(48)42-31(3)38(49)50/h8-9,11-12,14-15,17-18,30-33H,4-7,10,13,16,19-29,39-40H2,1-3H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H,49,50)/b9-8-,12-11-,15-14-,18-17-/t30-,31-,32-,33-/m0/s1
InChIKeyRKLQZOUAGSFHSQ-IJMZZJRWSA-N
MW702.98 g/mol
LogP4.45
Rot. Bonds30

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 44612681) has the molecular formula C38H66N6O6 and a molecular weight of 702.98 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
PubChem CID44612681
Molecular FormulaC38H66N6O6
Molecular Weight702.98 g/mol
Exact Mass702.50
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C38H66N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-34(45)43-32(25-21-23-28-39)36(47)41-30(2)35(46)44-33(26-22-24-29-40)37(48)42-31(3)38(49)50/h8-9,11-12,14-15,17-18,30-33H,4-7,10,13,16,19-29,39-40H2,1-3H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H,49,50)/b9-8-,12-11-,15-14-,18-17-/t30-,31-,32-,33-/m0/s1
InChIKeyRKLQZOUAGSFHSQ-IJMZZJRWSA-N
XLogP4.45
TPSA205.74 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 54.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612560
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid
CID 173040137
3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid (CID 44612681) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is RKLQZOUAGSFHSQ-IJMZZJRWSA-N. The full InChI is InChI=1S/C38H66N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-34(45)43-32(25-21-23-28-39)36(47)41-30(2)35(46)44-33(26-22-24-29-40)37(48)42-31(3)38(49)50/h8-9,11-12,14-15,17-18,30-33H,4-7,10,13,16,19-29,39-40H2,1-3H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H,49,50)/b9-8-,12-11-,15-14-,18-17-/t30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 702.98 g/mol, XLogP of 4.45, 30 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 44612681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).