8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid

C53H93N3O9 — CID 88516586

IUPAC8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)O
InChIInChI=1S/C53H93N3O9/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-34-40-56(47(59)38-32-24-22-20-12-10-8-6-4-2)53-49(51(63)50(62)45(42-57)65-53)55-52(64)44(41-43-35-29-28-30-36-43)54-46(58)37-31-25-26-33-39-48(60)61/h28-30,35-36,44-45,49-51,53,57,62-63H,3-27,31-34,37-42H2,1-2H3,(H,54,58)(H,55,64)(H,60,61)/t44-,45+,49-,50+,51+,53+/m0/s1
InChIKeyMGZPOORDZXEROI-NNDIHIDASA-N
MW916.34 g/mol
LogP10.07
Rot. Bonds41

About 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid

8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid (PubChem CID 88516586) has the molecular formula C53H93N3O9 and a molecular weight of 916.34 g/mol. Its IUPAC name is 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid
PubChem CID88516586
Molecular FormulaC53H93N3O9
Molecular Weight916.34 g/mol
Exact Mass915.69
IUPAC Name8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)O
InChIInChI=1S/C53H93N3O9/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-34-40-56(47(59)38-32-24-22-20-12-10-8-6-4-2)53-49(51(63)50(62)45(42-57)65-53)55-52(64)44(41-43-35-29-28-30-36-43)54-46(58)37-31-25-26-33-39-48(60)61/h28-30,35-36,44-45,49-51,53,57,62-63H,3-27,31-34,37-42H2,1-2H3,(H,54,58)(H,55,64)(H,60,61)/t44-,45+,49-,50+,51+,53+/m0/s1
InChIKeyMGZPOORDZXEROI-NNDIHIDASA-N
XLogP10.07
TPSA185.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.34
LogP ≤ 510.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic 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 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid?
The IUPAC name of 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid (CID 88516586) is 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid?
The canonical SMILES for 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid?
The InChIKey is MGZPOORDZXEROI-NNDIHIDASA-N. The full InChI is InChI=1S/C53H93N3O9/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-34-40-56(47(59)38-32-24-22-20-12-10-8-6-4-2)53-49(51(63)50(62)45(42-57)65-53)55-52(64)44(41-43-35-29-28-30-36-43)54-46(58)37-31-25-26-33-39-48(60)61/h28-30,35-36,44-45,49-51,53,57,62-63H,3-27,31-34,37-42H2,1-2H3,(H,54,58)(H,55,64)(H,60,61)/t44-,45+,49-,50+,51+,53+/m0/s1.
What are the key properties of 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid?
8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid has a molecular weight of 916.34 g/mol, XLogP of 10.07, 41 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 88516586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).