2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid

C35H65N3O8 — CID 51350016

IUPAC2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCOC(=O)[C@@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H65N3O8/c1-3-5-7-9-11-13-15-17-19-24-31(39)38-30(35(45)46-27-20-18-16-14-12-10-8-6-4-2)25-26-32(40)37-29(34(43)44)23-21-22-28(36)33(41)42/h28-30H,3-27,36H2,1-2H3,(H,37,40)(H,38,39)(H,41,42)(H,43,44)/t28?,29?,30-/m1/s1
InChIKeyJZFXEVDMARPOJB-QGVFFIPKSA-N
MW655.92 g/mol
LogP6.40
Rot. Bonds32

About 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid

2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid (PubChem CID 51350016) has the molecular formula C35H65N3O8 and a molecular weight of 655.92 g/mol. Its IUPAC name is 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid
PubChem CID51350016
Molecular FormulaC35H65N3O8
Molecular Weight655.92 g/mol
Exact Mass655.48
IUPAC Name2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCOC(=O)[C@@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H65N3O8/c1-3-5-7-9-11-13-15-17-19-24-31(39)38-30(35(45)46-27-20-18-16-14-12-10-8-6-4-2)25-26-32(40)37-29(34(43)44)23-21-22-28(36)33(41)42/h28-30H,3-27,36H2,1-2H3,(H,37,40)(H,38,39)(H,41,42)(H,43,44)/t28?,29?,30-/m1/s1
InChIKeyJZFXEVDMARPOJB-QGVFFIPKSA-N
XLogP6.40
TPSA185.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.92
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid with MolForge

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2-Amino-6-((R)-4-carboxy-4-(dioctylamino)butanamido)heptanedioic Acid
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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid?
The IUPAC name of 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid (CID 51350016) is 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid.
What is the SMILES notation for 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid?
The canonical SMILES for 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid is CCCCCCCCCCCOC(=O)[C@@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)NC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid?
The InChIKey is JZFXEVDMARPOJB-QGVFFIPKSA-N. The full InChI is InChI=1S/C35H65N3O8/c1-3-5-7-9-11-13-15-17-19-24-31(39)38-30(35(45)46-27-20-18-16-14-12-10-8-6-4-2)25-26-32(40)37-29(34(43)44)23-21-22-28(36)33(41)42/h28-30H,3-27,36H2,1-2H3,(H,37,40)(H,38,39)(H,41,42)(H,43,44)/t28?,29?,30-/m1/s1.
What are the key properties of 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid?
2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid has a molecular weight of 655.92 g/mol, XLogP of 6.40, 32 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-oxo-5-undecoxypentanoyl]amino]heptanedioic acid is sourced from PubChem (CID 51350016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).