(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

C30H48N2O10 — CID 98273577

About (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

(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 (PubChem CID 98273577) has the molecular formula C30H48N2O10 and a molecular weight of 596.72 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 98273577
• Molecular Formula: C30H48N2O10
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.33
• IUPAC Name: (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
• 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](C(=O)O)C(C)C
• InChI: InChI=1S/C30H48N2O10/c1-15(2)14-21(25(35)32-24(16(3)4)26(36)37)31-22(33)10-11-23(34)38-27-18(6)20-9-8-17(5)19-12-13-29(7)40-28(39-27)30(19,20)42-41-29/h15-21,24,27-28H,8-14H2,1-7H3,(H,31,33)(H,32,35)(H,36,37)/t17-,18+,19+,20-,21+,24+,27-,28+,29+,30-/m1/s1
• InChIKey: JJGPCGCYAFOOBW-PMNNZHQTSA-N
• XLogP: 3.27
• TPSA: 158.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	3.27
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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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](C(=O)O)C(C)C.

What is the InChIKey of (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?

The InChIKey is JJGPCGCYAFOOBW-PMNNZHQTSA-N. The full InChI is InChI=1S/C30H48N2O10/c1-15(2)14-21(25(35)32-24(16(3)4)26(36)37)31-22(33)10-11-23(34)38-27-18(6)20-9-8-17(5)19-12-13-29(7)40-28(39-27)30(19,20)42-41-29/h15-21,24,27-28H,8-14H2,1-7H3,(H,31,33)(H,32,35)(H,36,37)/t17-,18+,19+,20-,21+,24+,27-,28+,29+,30-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 596.72 g/mol, XLogP of 3.27, 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-[[(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 is sourced from PubChem (CID 98273577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).