tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate

C37H49N5O7 — CID 101093100

About tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate

tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate (PubChem CID 101093100) has the molecular formula C37H49N5O7 and a molecular weight of 675.83 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate
• PubChem CID: 101093100
• Molecular Formula: C37H49N5O7
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.36
• IUPAC Name: tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@H](NC(=O)C1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H49N5O7/c1-23(27-20-39-28-12-6-5-11-26(27)28)33(35(45)40-29(13-7-8-16-38)36(46)49-37(2,3)4)41-34(44)25-10-9-17-42(21-25)32(43)19-24-14-15-30-31(18-24)48-22-47-30/h5-6,11-12,14-15,18,20,23,25,29,33,39H,7-10,13,16-17,19,21-22,38H2,1-4H3,(H,40,45)(H,41,44)/t23-,25?,29-,33-/m0/s1
• InChIKey: GUBUZCSPGKGTHR-HKWBOKJBSA-N
• XLogP: 3.92
• TPSA: 165.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate?

The IUPAC name of tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate (CID 101093100) is tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate.

What is the SMILES notation for tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate?

The canonical SMILES for tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate is C[C@@H](c1c[nH]c2ccccc12)[C@H](NC(=O)C1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate?

The InChIKey is GUBUZCSPGKGTHR-HKWBOKJBSA-N. The full InChI is InChI=1S/C37H49N5O7/c1-23(27-20-39-28-12-6-5-11-26(27)28)33(35(45)40-29(13-7-8-16-38)36(46)49-37(2,3)4)41-34(44)25-10-9-17-42(21-25)32(43)19-24-14-15-30-31(18-24)48-22-47-30/h5-6,11-12,14-15,18,20,23,25,29,33,39H,7-10,13,16-17,19,21-22,38H2,1-4H3,(H,40,45)(H,41,44)/t23-,25?,29-,33-/m0/s1.

What are the key properties of tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate?

tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate has a molecular weight of 675.83 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-6-amino-2-[[(2S,3S)-2-[[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]hexanoate is sourced from PubChem (CID 101093100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).