(2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid

C25H39NO9 — CID 100874092

IUPAC(2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O
InChIInChI=1S/C25H39NO9/c1-6-13(2)20(21(29)30)26-18(27)9-10-19(28)31-22-15(4)17-8-7-14(3)16-11-12-24(5)33-23(32-22)25(16,17)35-34-24/h13-17,20,22-23H,6-12H2,1-5H3,(H,26,27)(H,29,30)/t13-,14+,15+,16-,17-,20+,22+,23+,24-,25+/m0/s1
InChIKeyCFNIGCYRNHVPFF-AGYSAXFNSA-N
MW497.59 g/mol
LogP3.13
Rot. Bonds8

About (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid

(2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid (PubChem CID 100874092) has the molecular formula C25H39NO9 and a molecular weight of 497.59 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid
PubChem CID100874092
Molecular FormulaC25H39NO9
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name(2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O
InChIInChI=1S/C25H39NO9/c1-6-13(2)20(21(29)30)26-18(27)9-10-19(28)31-22-15(4)17-8-7-14(3)16-11-12-24(5)33-23(32-22)25(16,17)35-34-24/h13-17,20,22-23H,6-12H2,1-5H3,(H,26,27)(H,29,30)/t13-,14+,15+,16-,17-,20+,22+,23+,24-,25+/m0/s1
InChIKeyCFNIGCYRNHVPFF-AGYSAXFNSA-N
XLogP3.13
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S,3R)-3-methyl-2-[4-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]pentanoic acid
CID 98124091
(2S,3S)-3-methyl-2-[4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]pentanoic acid
CID 124870510
(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoyl]amino]pentanoic acid
CID 124894278
(2S,3R)-3-methyl-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoyl]amino]pentanoic acid
CID 118430713
[(1R,4S,5R,8S,9R,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-butan-2-yl]amino]-4-oxobutanoate
CID 98122549
(2S)-3-methyl-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]butanoic acid
CID 98452026
(2R)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid
CID 95373394
(2S)-3-hydroxy-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
CID 95796315
(2R)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
CID 95372184
(2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid
CID 95373999
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoyl]amino]butanoic acid
CID 98273577
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoyl]amino]butanoic acid
CID 98273578

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid?
The IUPAC name of (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid (CID 100874092) is (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid?
The canonical SMILES for (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid is CC[C@H](C)[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O.
What is the InChIKey of (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid?
The InChIKey is CFNIGCYRNHVPFF-AGYSAXFNSA-N. The full InChI is InChI=1S/C25H39NO9/c1-6-13(2)20(21(29)30)26-18(27)9-10-19(28)31-22-15(4)17-8-7-14(3)16-11-12-24(5)33-23(32-22)25(16,17)35-34-24/h13-17,20,22-23H,6-12H2,1-5H3,(H,26,27)(H,29,30)/t13-,14+,15+,16-,17-,20+,22+,23+,24-,25+/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid?
(2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid has a molecular weight of 497.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid is sourced from PubChem (CID 100874092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).