(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

C28H44N2O10 — CID 98452026

About (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

(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 (PubChem CID 98452026) has the molecular formula C28H44N2O10 and a molecular weight of 568.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 98452026
• Molecular Formula: C28H44N2O10
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.30
• IUPAC Name: (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
• SMILES: CC(C)[C@H](NC(=O)CCCNC(=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
• InChI: InChI=1S/C28H44N2O10/c1-15(2)23(24(34)35)30-21(32)7-6-14-29-20(31)10-11-22(33)36-25-17(4)19-9-8-16(3)18-12-13-27(5)38-26(37-25)28(18,19)40-39-27/h15-19,23,25-26H,6-14H2,1-5H3,(H,29,31)(H,30,32)(H,34,35)/t16-,17+,18+,19-,23+,25-,26+,27+,28-/m1/s1
• InChIKey: BGYZZUPIXBTHQV-GGGVACPFSA-N
• XLogP: 2.64
• TPSA: 158.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)[C@H](NC(=O)CCCNC(=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 (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?

The InChIKey is BGYZZUPIXBTHQV-GGGVACPFSA-N. The full InChI is InChI=1S/C28H44N2O10/c1-15(2)23(24(34)35)30-21(32)7-6-14-29-20(31)10-11-22(33)36-25-17(4)19-9-8-16(3)18-12-13-27(5)38-26(37-25)28(18,19)40-39-27/h15-19,23,25-26H,6-14H2,1-5H3,(H,29,31)(H,30,32)(H,34,35)/t16-,17+,18+,19-,23+,25-,26+,27+,28-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 568.66 g/mol, XLogP of 2.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 98452026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).