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

C45H85N3O10 — CID 10700664

IUPAC(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIInChI=1S/C45H85N3O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(30-28-26-24-22-20-18-16-14-12-10-8-6-2)42(54)48-37(33-57-45-41(53)40(52)39(51)34(3)58-45)44(56)47-36(43(55)46-4)31-32-38(49)50/h34-37,39-41,45,51-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,50)/t34-,36+,37+,39+,40+,41-,45-/m0/s1
InChIKeyAMQIBXWOWKDTLX-SZCBTLNPSA-N
MW828.19 g/mol
LogP7.21
Rot. Bonds37

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

(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid (PubChem CID 10700664) has the molecular formula C45H85N3O10 and a molecular weight of 828.19 g/mol. Its IUPAC name is (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid
PubChem CID10700664
Molecular FormulaC45H85N3O10
Molecular Weight828.19 g/mol
Exact Mass827.62
IUPAC Name(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIInChI=1S/C45H85N3O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(30-28-26-24-22-20-18-16-14-12-10-8-6-2)42(54)48-37(33-57-45-41(53)40(52)39(51)34(3)58-45)44(56)47-36(43(55)46-4)31-32-38(49)50/h34-37,39-41,45,51-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,50)/t34-,36+,37+,39+,40+,41-,45-/m0/s1
InChIKeyAMQIBXWOWKDTLX-SZCBTLNPSA-N
XLogP7.21
TPSA203.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.19
LogP ≤ 57.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid
CID 21309958
(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 11803600
5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid
CID 21309950
3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
CID 163744239
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
CID 126724981
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
CID 58546575
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
(2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol
CID 87055840

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid?
The IUPAC name of (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid (CID 10700664) is (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid.
What is the SMILES notation for (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid?
The canonical SMILES for (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@@H](C)[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 (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid?
The InChIKey is AMQIBXWOWKDTLX-SZCBTLNPSA-N. The full InChI is InChI=1S/C45H85N3O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(30-28-26-24-22-20-18-16-14-12-10-8-6-2)42(54)48-37(33-57-45-41(53)40(52)39(51)34(3)58-45)44(56)47-36(43(55)46-4)31-32-38(49)50/h34-37,39-41,45,51-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,50)/t34-,36+,37+,39+,40+,41-,45-/m0/s1.
What are the key properties of (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid?
(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid has a molecular weight of 828.19 g/mol, XLogP of 7.21, 37 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 10700664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).