2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid

C23H39N5O12 — CID 88602715

About 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid

2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid (PubChem CID 88602715) has the molecular formula C23H39N5O12 and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid
• PubChem CID: 88602715
• Molecular Formula: C23H39N5O12
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.26
• IUPAC Name: 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid
• SMILES: CCCC(NC(=O)CCC(NC(=O)C(C)C(O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)NC(C)=O)C(N)=O)C(N)=O)C(=O)O
• InChI: InChI=1S/C23H39N5O12/c1-4-5-13(23(38)39)27-16(33)7-6-12(20(24)35)28-22(37)10(2)18(21(25)36)40-19(17(34)15(32)9-30)14(8-29)26-11(3)31/h8,10,12-15,17-19,30,32,34H,4-7,9H2,1-3H3,(H2,24,35)(H2,25,36)(H,26,31)(H,27,33)(H,28,37)(H,38,39)/t10?,12?,13?,14-,15+,17+,18?,19+/m0/s1
• InChIKey: POLBQRYEYQKTBX-RTEMLANBSA-N
• XLogP: -4.60
• TPSA: 297.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	-4.60
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-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid?

The IUPAC name of 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid (CID 88602715) is 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid.

What is the SMILES notation for 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid?

The canonical SMILES for 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid is CCCC(NC(=O)CCC(NC(=O)C(C)C(O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)NC(C)=O)C(N)=O)C(N)=O)C(=O)O.

What is the InChIKey of 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid?

The InChIKey is POLBQRYEYQKTBX-RTEMLANBSA-N. The full InChI is InChI=1S/C23H39N5O12/c1-4-5-13(23(38)39)27-16(33)7-6-12(20(24)35)28-22(37)10(2)18(21(25)36)40-19(17(34)15(32)9-30)14(8-29)26-11(3)31/h8,10,12-15,17-19,30,32,34H,4-7,9H2,1-3H3,(H2,24,35)(H2,25,36)(H,26,31)(H,27,33)(H,28,37)(H,38,39)/t10?,12?,13?,14-,15+,17+,18?,19+/m0/s1.

What are the key properties of 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid?

2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid has a molecular weight of 577.59 g/mol, XLogP of -4.60, 20 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid is sourced from PubChem (CID 88602715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).