(2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid

C32H38N8O6 — CID 126546953

About (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid

(2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid (PubChem CID 126546953) has the molecular formula C32H38N8O6 and a molecular weight of 630.71 g/mol. Its IUPAC name is (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid
• PubChem CID: 126546953
• Molecular Formula: C32H38N8O6
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.29
• IUPAC Name: (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid
• SMILES: COC(=O)C(Cc1ccc(O)cc1)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](CCCCN)C(=O)O)nn3)c2)nn1
• InChI: InChI=1S/C32H38N8O6/c1-46-32(45)29(14-20-5-7-25(41)8-6-20)40-19-27(36-38-40)23-15-22(16-24(17-23)30(42)21-9-12-34-13-10-21)26-18-39(37-35-26)28(31(43)44)4-2-3-11-33/h5-8,15-19,21,28-29,34,41H,2-4,9-14,33H2,1H3,(H,43,44)/t28-,29?/m0/s1
• InChIKey: OFVMBMFJYDMFRC-XLTVJXRZSA-N
• XLogP: 2.80
• TPSA: 200.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid (CID 126546953) is (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid is COC(=O)C(Cc1ccc(O)cc1)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](CCCCN)C(=O)O)nn3)c2)nn1.

What is the InChIKey of (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid?

The InChIKey is OFVMBMFJYDMFRC-XLTVJXRZSA-N. The full InChI is InChI=1S/C32H38N8O6/c1-46-32(45)29(14-20-5-7-25(41)8-6-20)40-19-27(36-38-40)23-15-22(16-24(17-23)30(42)21-9-12-34-13-10-21)26-18-39(37-35-26)28(31(43)44)4-2-3-11-33/h5-8,15-19,21,28-29,34,41H,2-4,9-14,33H2,1H3,(H,43,44)/t28-,29?/m0/s1.

What are the key properties of (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid?

(2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid has a molecular weight of 630.71 g/mol, XLogP of 2.80, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid is sourced from PubChem (CID 126546953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).