methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate

C30H38N4O6 — CID 110193109

About methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate

methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate (PubChem CID 110193109) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate
• PubChem CID: 110193109
• Molecular Formula: C30H38N4O6
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.28
• IUPAC Name: methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2N1C(=O)C1CCNCC1
• InChI: InChI=1S/C30H38N4O6/c1-39-29(37)24(12-7-8-16-32-30(38)40-20-21-9-3-2-4-10-21)33-27(35)26-19-23-11-5-6-13-25(23)34(26)28(36)22-14-17-31-18-15-22/h2-6,9-11,13,22,24,26,31H,7-8,12,14-20H2,1H3,(H,32,38)(H,33,35)/t24-,26-/m0/s1
• InChIKey: RYXDHBWJZCAKNT-AHWVRZQESA-N
• XLogP: 2.70
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate?

The IUPAC name of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate (CID 110193109) is methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate?

The canonical SMILES for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2N1C(=O)C1CCNCC1.

What is the InChIKey of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate?

The InChIKey is RYXDHBWJZCAKNT-AHWVRZQESA-N. The full InChI is InChI=1S/C30H38N4O6/c1-39-29(37)24(12-7-8-16-32-30(38)40-20-21-9-3-2-4-10-21)33-27(35)26-19-23-11-5-6-13-25(23)34(26)28(36)22-14-17-31-18-15-22/h2-6,9-11,13,22,24,26,31H,7-8,12,14-20H2,1H3,(H,32,38)(H,33,35)/t24-,26-/m0/s1.

What are the key properties of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate?

methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate has a molecular weight of 550.66 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[[(2S)-1-(piperidine-4-carbonyl)-2,3-dihydroindole-2-carbonyl]amino]hexanoate is sourced from PubChem (CID 110193109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).