2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid

C25H43N5O12 — CID 22823854

About 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid

2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid (PubChem CID 22823854) has the molecular formula C25H43N5O12 and a molecular weight of 605.64 g/mol. Its IUPAC name is 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid
• PubChem CID: 22823854
• Molecular Formula: C25H43N5O12
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.29
• IUPAC Name: 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid
• SMILES: CCC(NC(=O)C(C)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)NC(=O)C(C)C)C(=O)NC(CCC(=O)NC(C)C(=O)O)C(N)=O
• InChI: InChI=1S/C25H43N5O12/c1-6-14(24(39)29-15(21(26)36)7-8-18(34)27-12(4)25(40)41)28-23(38)13(5)42-20(19(35)17(33)10-32)16(9-31)30-22(37)11(2)3/h9,11-17,19-20,32-33,35H,6-8,10H2,1-5H3,(H2,26,36)(H,27,34)(H,28,38)(H,29,39)(H,30,37)(H,40,41)/t12?,13?,14?,15?,16-,17+,19+,20+/m0/s1
• InChIKey: YTZDBMRGUGDIRN-KIJYIVNOSA-N
• XLogP: -3.95
• TPSA: 283.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid (CID 22823854) is 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid is CCC(NC(=O)C(C)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)NC(=O)C(C)C)C(=O)NC(CCC(=O)NC(C)C(=O)O)C(N)=O.

What is the InChIKey of 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid?

The InChIKey is YTZDBMRGUGDIRN-KIJYIVNOSA-N. The full InChI is InChI=1S/C25H43N5O12/c1-6-14(24(39)29-15(21(26)36)7-8-18(34)27-12(4)25(40)41)28-23(38)13(5)42-20(19(35)17(33)10-32)16(9-31)30-22(37)11(2)3/h9,11-17,19-20,32-33,35H,6-8,10H2,1-5H3,(H2,26,36)(H,27,34)(H,28,38)(H,29,39)(H,30,37)(H,40,41)/t12?,13?,14?,15?,16-,17+,19+,20+/m0/s1.

What are the key properties of 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid?

2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid has a molecular weight of 605.64 g/mol, XLogP of -3.95, 20 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-5-oxo-4-[2-[2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(2-methylpropanoylamino)-1-oxohexan-3-yl]oxypropanoylamino]butanoylamino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 22823854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).