[(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate

C23H41N5O8 — CID 101082128

About [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate

[(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 101082128) has the molecular formula C23H41N5O8 and a molecular weight of 515.61 g/mol. Its IUPAC name is [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate
• PubChem CID: 101082128
• Molecular Formula: C23H41N5O8
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.30
• IUPAC Name: [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate
• SMILES: CC(=O)NCCCC[C@H](NC(=O)CCCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)OC(=O)[C@@H](C)O
• InChI: InChI=1S/C23H41N5O8/c1-14(20(32)27-15(2)22(34)36-23(35)16(3)29)26-21(33)18(10-7-9-13-25-17(4)30)28-19(31)11-6-5-8-12-24/h14-16,18,29H,5-13,24H2,1-4H3,(H,25,30)(H,26,33)(H,27,32)(H,28,31)/t14-,15-,16-,18+/m1/s1
• InChIKey: OUXMEOSKXORUBB-KONPQCLYSA-N
• XLogP: -1.24
• TPSA: 206.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate?

The IUPAC name of [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate (CID 101082128) is [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate.

What is the SMILES notation for [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate?

The canonical SMILES for [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate is CC(=O)NCCCC[C@H](NC(=O)CCCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)OC(=O)[C@@H](C)O.

What is the InChIKey of [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate?

The InChIKey is OUXMEOSKXORUBB-KONPQCLYSA-N. The full InChI is InChI=1S/C23H41N5O8/c1-14(20(32)27-15(2)22(34)36-23(35)16(3)29)26-21(33)18(10-7-9-13-25-17(4)30)28-19(31)11-6-5-8-12-24/h14-16,18,29H,5-13,24H2,1-4H3,(H,25,30)(H,26,33)(H,27,32)(H,28,31)/t14-,15-,16-,18+/m1/s1.

What are the key properties of [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate?

[(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 515.61 g/mol, XLogP of -1.24, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 101082128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).