(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

C29H46N2O10 — CID 98124091

About (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

(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 (PubChem CID 98124091) has the molecular formula C29H46N2O10 and a molecular weight of 582.69 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 98124091
• Molecular Formula: C29H46N2O10
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.32
• IUPAC Name: (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
• SMILES: CC[C@@H](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/C29H46N2O10/c1-6-16(2)24(25(35)36)31-22(33)8-7-15-30-21(32)11-12-23(34)37-26-18(4)20-10-9-17(3)19-13-14-28(5)39-27(38-26)29(19,20)41-40-28/h16-20,24,26-27H,6-15H2,1-5H3,(H,30,32)(H,31,33)(H,35,36)/t16-,17-,18-,19+,20+,24+,26+,27+,28-,29+/m1/s1
• InChIKey: MKLSGYFZQOELAG-DXDRYMEESA-N
• XLogP: 3.03
• TPSA: 158.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	3.03
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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@H](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,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?

The InChIKey is MKLSGYFZQOELAG-DXDRYMEESA-N. The full InChI is InChI=1S/C29H46N2O10/c1-6-16(2)24(25(35)36)31-22(33)8-7-15-30-21(32)11-12-23(34)37-26-18(4)20-10-9-17(3)19-13-14-28(5)39-27(38-26)29(19,20)41-40-28/h16-20,24,26-27H,6-15H2,1-5H3,(H,30,32)(H,31,33)(H,35,36)/t16-,17-,18-,19+,20+,24+,26+,27+,28-,29+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 582.69 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 98124091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).