methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate

C35H41N9O5 — CID 126546963

About methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate

methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate (PubChem CID 126546963) has the molecular formula C35H41N9O5 and a molecular weight of 667.77 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate
• PubChem CID: 126546963
• Molecular Formula: C35H41N9O5
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.32
• IUPAC Name: methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate
• SMILES: COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1
• InChI: InChI=1S/C35H41N9O5/c1-48-34(46)31(9-5-6-12-36)43-20-29(39-41-43)23-15-24(17-25(16-23)33(45)22-10-13-37-14-11-22)30-21-44(42-40-30)32(35(47)49-2)18-26-19-38-28-8-4-3-7-27(26)28/h3-4,7-8,15-17,19-22,31-32,37-38H,5-6,9-14,18,36H2,1-2H3/t31-,32-/m0/s1
• InChIKey: PMZLRUBPHNJFTF-ACHIHNKUSA-N
• XLogP: 3.67
• TPSA: 184.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
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 methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate?

The IUPAC name of methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate (CID 126546963) is methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate.

What is the SMILES notation for methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate?

The canonical SMILES for methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate is COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1.

What is the InChIKey of methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate?

The InChIKey is PMZLRUBPHNJFTF-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H41N9O5/c1-48-34(46)31(9-5-6-12-36)43-20-29(39-41-43)23-15-24(17-25(16-23)33(45)22-10-13-37-14-11-22)30-21-44(42-40-30)32(35(47)49-2)18-26-19-38-28-8-4-3-7-27(26)28/h3-4,7-8,15-17,19-22,31-32,37-38H,5-6,9-14,18,36H2,1-2H3/t31-,32-/m0/s1.

What are the key properties of methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate?

methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate has a molecular weight of 667.77 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate is sourced from PubChem (CID 126546963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).