(4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid

C45H85N3O11 — CID 71716010

IUPAC(4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIInChI=1S/C45H85N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34(29-27-25-23-21-19-17-15-13-11-9-7-5-2)42(55)48-36(44(57)47-35(43(56)46-3)30-31-38(50)51)33-58-45-41(54)40(53)39(52)37(32-49)59-45/h34-37,39-41,45,49,52-54H,4-33H2,1-3H3,(H,46,56)(H,47,57)(H,48,55)(H,50,51)/t35-,36+,37+,39+,40+,41-,45-/m0/s1
InChIKeyCSCUNDOLFOXROO-FPFJYUFZSA-N
MW844.18 g/mol
LogP6.18
Rot. Bonds38

About (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid

(4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid (PubChem CID 71716010) has the molecular formula C45H85N3O11 and a molecular weight of 844.18 g/mol. Its IUPAC name is (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
PubChem CID71716010
Molecular FormulaC45H85N3O11
Molecular Weight844.18 g/mol
Exact Mass843.62
IUPAC Name(4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIInChI=1S/C45H85N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34(29-27-25-23-21-19-17-15-13-11-9-7-5-2)42(55)48-36(44(57)47-35(43(56)46-3)30-31-38(50)51)33-58-45-41(54)40(53)39(52)37(32-49)59-45/h34-37,39-41,45,49,52-54H,4-33H2,1-3H3,(H,46,56)(H,47,57)(H,48,55)(H,50,51)/t35-,36+,37+,39+,40+,41-,45-/m0/s1
InChIKeyCSCUNDOLFOXROO-FPFJYUFZSA-N
XLogP6.18
TPSA223.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.18
LogP ≤ 56.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid (CID 71716010) is (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC.
What is the InChIKey of (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid?
The InChIKey is CSCUNDOLFOXROO-FPFJYUFZSA-N. The full InChI is InChI=1S/C45H85N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34(29-27-25-23-21-19-17-15-13-11-9-7-5-2)42(55)48-36(44(57)47-35(43(56)46-3)30-31-38(50)51)33-58-45-41(54)40(53)39(52)37(32-49)59-45/h34-37,39-41,45,49,52-54H,4-33H2,1-3H3,(H,46,56)(H,47,57)(H,48,55)(H,50,51)/t35-,36+,37+,39+,40+,41-,45-/m0/s1.
What are the key properties of (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid?
(4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid has a molecular weight of 844.18 g/mol, XLogP of 6.18, 38 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 71716010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).