(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid

C38H70N4O8 — CID 101258757

IUPAC(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C38H70N4O8/c1-3-5-7-9-11-13-15-17-19-27-33(43)39-29-23-21-25-31(37(47)48)41-35(45)36(46)42-32(38(49)50)26-22-24-30-40-34(44)28-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H,47,48)(H,49,50)/t31-,32-/m0/s1
InChIKeyJJJHQPUUPHKSSI-ACHIHNKUSA-N
MW711.00 g/mol
LogP6.54
Rot. Bonds34

About (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid

(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid (PubChem CID 101258757) has the molecular formula C38H70N4O8 and a molecular weight of 711.00 g/mol. Its IUPAC name is (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
PubChem CID101258757
Molecular FormulaC38H70N4O8
Molecular Weight711.00 g/mol
Exact Mass710.52
IUPAC Name(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C38H70N4O8/c1-3-5-7-9-11-13-15-17-19-27-33(43)39-29-23-21-25-31(37(47)48)41-35(45)36(46)42-32(38(49)50)26-22-24-30-40-34(44)28-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H,47,48)(H,49,50)/t31-,32-/m0/s1
InChIKeyJJJHQPUUPHKSSI-ACHIHNKUSA-N
XLogP6.54
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.00
LogP ≤ 56.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
CID 12983000
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid
CID 101218387
(2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid
CID 101341887
(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 139516786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid (CID 101258757) is (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid?
The InChIKey is JJJHQPUUPHKSSI-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H70N4O8/c1-3-5-7-9-11-13-15-17-19-27-33(43)39-29-23-21-25-31(37(47)48)41-35(45)36(46)42-32(38(49)50)26-22-24-30-40-34(44)28-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H,47,48)(H,49,50)/t31-,32-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid?
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid has a molecular weight of 711.00 g/mol, XLogP of 6.54, 34 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid is sourced from PubChem (CID 101258757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).