2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid

C60H113N3O11S — CID 87326265

IUPAC2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(C(=O)O)(C(=O)CCCCCCCCCCCCCCC)N(C(=O)CCCCCCCCCCCCCCC)C(=O)C(CO)NC(=O)C(N)CSCC(O)CO
InChIInChI=1S/C60H113N3O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(67)56(70)60(59(73)74,54(68)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(55(69)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(72)52(47-65)62-57(71)51(61)49-75-48-50(66)46-64/h50-52,56,64-66,70H,4-49,61H2,1-3H3,(H,62,71)(H,73,74)
InChIKeyFLEUSBZNELNUHE-UHFFFAOYSA-N
MW1084.64 g/mol
LogP12.00
Rot. Bonds56

About 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid

2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid (PubChem CID 87326265) has the molecular formula C60H113N3O11S and a molecular weight of 1084.64 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid
PubChem CID87326265
Molecular FormulaC60H113N3O11S
Molecular Weight1084.64 g/mol
Exact Mass1083.81
IUPAC Name2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(C(=O)O)(C(=O)CCCCCCCCCCCCCCC)N(C(=O)CCCCCCCCCCCCCCC)C(=O)C(CO)NC(=O)C(N)CSCC(O)CO
InChIInChI=1S/C60H113N3O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(67)56(70)60(59(73)74,54(68)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(55(69)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(72)52(47-65)62-57(71)51(61)49-75-48-50(66)46-64/h50-52,56,64-66,70H,4-49,61H2,1-3H3,(H,62,71)(H,73,74)
InChIKeyFLEUSBZNELNUHE-UHFFFAOYSA-N
XLogP12.00
TPSA244.86 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001084.64
LogP ≤ 512.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid?
The IUPAC name of 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid (CID 87326265) is 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid.
What is the SMILES notation for 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid?
The canonical SMILES for 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid is CCCCCCCCCCCCCCCC(=O)C(O)C(C(=O)O)(C(=O)CCCCCCCCCCCCCCC)N(C(=O)CCCCCCCCCCCCCCC)C(=O)C(CO)NC(=O)C(N)CSCC(O)CO.
What is the InChIKey of 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid?
The InChIKey is FLEUSBZNELNUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H113N3O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(67)56(70)60(59(73)74,54(68)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(55(69)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(72)52(47-65)62-57(71)51(61)49-75-48-50(66)46-64/h50-52,56,64-66,70H,4-49,61H2,1-3H3,(H,62,71)(H,73,74).
What are the key properties of 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid?
2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid has a molecular weight of 1084.64 g/mol, XLogP of 12.00, 56 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid is sourced from PubChem (CID 87326265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).