(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid

C36H49N3O10 — CID 100845898

About (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid (PubChem CID 100845898) has the molecular formula C36H49N3O10 and a molecular weight of 683.80 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid
• PubChem CID: 100845898
• Molecular Formula: C36H49N3O10
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.34
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid
• SMILES: CC(C)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)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C36H49N3O10/c1-19(2)16-27(31(42)39-28(32(43)44)17-22-18-37-26-9-7-6-8-23(22)26)38-29(40)12-13-30(41)45-33-21(4)25-11-10-20(3)24-14-15-35(5)47-34(46-33)36(24,25)49-48-35/h6-9,18-21,24-25,27-28,33-34,37H,10-17H2,1-5H3,(H,38,40)(H,39,42)(H,43,44)/t20-,21-,24+,25-,27+,28+,33-,34+,35-,36-/m1/s1
• InChIKey: BASSDWFKLNVCFK-JTRCFZFLSA-N
• XLogP: 4.34
• TPSA: 174.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid (CID 100845898) is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid is CC(C)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)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid?

The InChIKey is BASSDWFKLNVCFK-JTRCFZFLSA-N. The full InChI is InChI=1S/C36H49N3O10/c1-19(2)16-27(31(42)39-28(32(43)44)17-22-18-37-26-9-7-6-8-23(22)26)38-29(40)12-13-30(41)45-33-21(4)25-11-10-20(3)24-14-15-35(5)47-34(46-33)36(24,25)49-48-35/h6-9,18-21,24-25,27-28,33-34,37H,10-17H2,1-5H3,(H,38,40)(H,39,42)(H,43,44)/t20-,21-,24+,25-,27+,28+,33-,34+,35-,36-/m1/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid?

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid has a molecular weight of 683.80 g/mol, XLogP of 4.34, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,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]propanoic acid is sourced from PubChem (CID 100845898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).