tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate

C33H46N4O6 — CID 131724348

About tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate

tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate (PubChem CID 131724348) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
• PubChem CID: 131724348
• Molecular Formula: C33H46N4O6
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.34
• IUPAC Name: tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
• SMILES: CC(C)(C)ONCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H46N4O6/c1-32(2,3)42-30(39)27(18-12-13-19-35-43-33(4,5)6)36-29(38)28(20-24-21-34-26-17-11-10-16-25(24)26)37-31(40)41-22-23-14-8-7-9-15-23/h7-11,14-17,21,27-28,34-35H,12-13,18-20,22H2,1-6H3,(H,36,38)(H,37,40)/t27-,28+/m0/s1
• InChIKey: MHALAAJYQVTTBJ-WUFINQPMSA-N
• XLogP: 5.32
• TPSA: 130.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate (CID 131724348) is tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate is CC(C)(C)ONCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate?

The InChIKey is MHALAAJYQVTTBJ-WUFINQPMSA-N. The full InChI is InChI=1S/C33H46N4O6/c1-32(2,3)42-30(39)27(18-12-13-19-35-43-33(4,5)6)36-29(38)28(20-24-21-34-26-17-11-10-16-25(24)26)37-31(40)41-22-23-14-8-7-9-15-23/h7-11,14-17,21,27-28,34-35H,12-13,18-20,22H2,1-6H3,(H,36,38)(H,37,40)/t27-,28+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate?

tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate has a molecular weight of 594.75 g/mol, XLogP of 5.32, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate is sourced from PubChem (CID 131724348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).