(2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide

C26H35N5O6 — CID 153299610

About (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide

(2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide (PubChem CID 153299610) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
• PubChem CID: 153299610
• Molecular Formula: C26H35N5O6
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.26
• IUPAC Name: (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
• SMILES: CCC(=O)Nc1ccc(O)c(N)c1[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
• InChI: InChI=1S/C26H35N5O6/c1-4-21(34)30-18-10-11-20(33)24(27)23(18)16(2)25(36)29-15-22(35)31(3)19(26(37)28-12-13-32)14-17-8-6-5-7-9-17/h5-11,16,19,32-33H,4,12-15,27H2,1-3H3,(H,28,37)(H,29,36)(H,30,34)/t16-,19+/m1/s1
• InChIKey: HATYMBIMFRHBIA-APWZRJJASA-N
• XLogP: 0.72
• TPSA: 174.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide (CID 153299610) is (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide is CCC(=O)Nc1ccc(O)c(N)c1[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO.

What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide?

The InChIKey is HATYMBIMFRHBIA-APWZRJJASA-N. The full InChI is InChI=1S/C26H35N5O6/c1-4-21(34)30-18-10-11-20(33)24(27)23(18)16(2)25(36)29-15-22(35)31(3)19(26(37)28-12-13-32)14-17-8-6-5-7-9-17/h5-11,16,19,32-33H,4,12-15,27H2,1-3H3,(H,28,37)(H,29,36)(H,30,34)/t16-,19+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide?

(2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide has a molecular weight of 513.60 g/mol, XLogP of 0.72, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2R)-2-[2-amino-3-hydroxy-6-(propanoylamino)phenyl]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 153299610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).