tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate

C32H49N5O5 — CID 101093121

About tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate

tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate (PubChem CID 101093121) has the molecular formula C32H49N5O5 and a molecular weight of 583.77 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate
• PubChem CID: 101093121
• Molecular Formula: C32H49N5O5
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.37
• IUPAC Name: tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate
• SMILES: CC(C)C(=O)N1CCC(C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C32H49N5O5/c1-20(2)30(40)37-17-14-22(15-18-37)28(38)36-27(21(3)24-19-34-25-12-8-7-11-23(24)25)29(39)35-26(13-9-10-16-33)31(41)42-32(4,5)6/h7-8,11-12,19-22,26-27,34H,9-10,13-18,33H2,1-6H3,(H,35,39)(H,36,38)/t21-,26-,27-/m0/s1
• InChIKey: VZSXZFYCTCSIIL-PUUVEUEGSA-N
• XLogP: 3.61
• TPSA: 146.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate?

The IUPAC name of tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate (CID 101093121) is tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate.

What is the SMILES notation for tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate?

The canonical SMILES for tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate is CC(C)C(=O)N1CCC(C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1.

What is the InChIKey of tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate?

The InChIKey is VZSXZFYCTCSIIL-PUUVEUEGSA-N. The full InChI is InChI=1S/C32H49N5O5/c1-20(2)30(40)37-17-14-22(15-18-37)28(38)36-27(21(3)24-19-34-25-12-8-7-11-23(24)25)29(39)35-26(13-9-10-16-33)31(41)42-32(4,5)6/h7-8,11-12,19-22,26-27,34H,9-10,13-18,33H2,1-6H3,(H,35,39)(H,36,38)/t21-,26-,27-/m0/s1.

What are the key properties of tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate?

tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate has a molecular weight of 583.77 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-6-amino-2-[[(2S,3S)-3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoyl]amino]hexanoate is sourced from PubChem (CID 101093121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).