(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

C31H50N2O10 — CID 100848415

About (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

(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 (PubChem CID 100848415) has the molecular formula C31H50N2O10 and a molecular weight of 610.75 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 100848415
• Molecular Formula: C31H50N2O10
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.35
• IUPAC Name: (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
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)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
• InChI: InChI=1S/C31H50N2O10/c1-16(2)14-22(26(36)33-23(27(37)38)15-17(3)4)32-24(34)10-11-25(35)39-28-19(6)21-9-8-18(5)20-12-13-30(7)41-29(40-28)31(20,21)43-42-30/h16-23,28-29H,8-15H2,1-7H3,(H,32,34)(H,33,36)(H,37,38)/t18-,19+,20+,21+,22+,23+,28-,29+,30-,31-/m1/s1
• InChIKey: CBBHLAUVLOQEAV-LVXKSUIXSA-N
• XLogP: 3.66
• TPSA: 158.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

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

The InChIKey is CBBHLAUVLOQEAV-LVXKSUIXSA-N. The full InChI is InChI=1S/C31H50N2O10/c1-16(2)14-22(26(36)33-23(27(37)38)15-17(3)4)32-24(34)10-11-25(35)39-28-19(6)21-9-8-18(5)20-12-13-30(7)41-29(40-28)31(20,21)43-42-30/h16-23,28-29H,8-15H2,1-7H3,(H,32,34)(H,33,36)(H,37,38)/t18-,19+,20+,21+,22+,23+,28-,29+,30-,31-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 610.75 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 100848415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).