(2S)-4-amino-4-oxo-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]butanoic acid

C23H34N2O10 — CID 95374300

IUPAC(2S)-4-amino-4-oxo-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]butanoic acid
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H34N2O10/c1-11-4-5-14-12(2)20(32-21-23(14)13(11)8-9-22(3,33-21)34-35-23)31-18(28)7-6-17(27)25-15(19(29)30)10-16(24)26/h11-15,20-21H,4-10H2,1-3H3,(H2,24,26)(H,25,27)(H,29,30)/t11-,12-,13+,14+,15+,20-,21-,22-,23-/m1/s1
InChIKeyZRIHHCCGRCSDSV-MQZYIPKXSA-N
MW498.53 g/mol
LogP0.96
Rot. Bonds8

About (2S)-4-amino-4-oxo-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]butanoic acid

(2S)-4-amino-4-oxo-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]butanoic acid (PubChem CID 95374300) has the molecular formula C23H34N2O10 and a molecular weight of 498.53 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-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]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-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]butanoic acid
PubChem CID95374300
Molecular FormulaC23H34N2O10
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Name(2S)-4-amino-4-oxo-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]butanoic acid
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H34N2O10/c1-11-4-5-14-12(2)20(32-21-23(14)13(11)8-9-22(3,33-21)34-35-23)31-18(28)7-6-17(27)25-15(19(29)30)10-16(24)26/h11-15,20-21H,4-10H2,1-3H3,(H2,24,26)(H,25,27)(H,29,30)/t11-,12-,13+,14+,15+,20-,21-,22-,23-/m1/s1
InChIKeyZRIHHCCGRCSDSV-MQZYIPKXSA-N
XLogP0.96
TPSA172.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-4-amino-4-oxo-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]butanoic acid with MolForge

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Related Compounds

(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)-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]pentanedioic acid
CID 98139417
(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
(2R)-4-methylsulfanyl-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]butanoic acid
CID 95371793
(2S)-4-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 100848415
(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
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
[(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)-4-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]pentanoic acid
CID 98122552
(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 (2S)-4-amino-4-oxo-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]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-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]butanoic acid (CID 95374300) is (2S)-4-amino-4-oxo-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]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-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]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-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]butanoic acid is C[C@H]1[C@H](OC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (2S)-4-amino-4-oxo-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]butanoic acid?
The InChIKey is ZRIHHCCGRCSDSV-MQZYIPKXSA-N. The full InChI is InChI=1S/C23H34N2O10/c1-11-4-5-14-12(2)20(32-21-23(14)13(11)8-9-22(3,33-21)34-35-23)31-18(28)7-6-17(27)25-15(19(29)30)10-16(24)26/h11-15,20-21H,4-10H2,1-3H3,(H2,24,26)(H,25,27)(H,29,30)/t11-,12-,13+,14+,15+,20-,21-,22-,23-/m1/s1.
What are the key properties of (2S)-4-amino-4-oxo-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]butanoic acid?
(2S)-4-amino-4-oxo-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]butanoic acid has a molecular weight of 498.53 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-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]butanoic acid is sourced from PubChem (CID 95374300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).