tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate

C39H42N4O7 — CID 67698752

About tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate

tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate (PubChem CID 67698752) has the molecular formula C39H42N4O7 and a molecular weight of 678.79 g/mol. Its IUPAC name is tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate
• PubChem CID: 67698752
• Molecular Formula: C39H42N4O7
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.31
• IUPAC Name: tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate
• SMILES: CCCc1nc(C(=O)OC(C)(C)C)c(CC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c2ccc3c(c2)OCO3)[nH]1
• InChI: InChI=1S/C39H42N4O7/c1-5-11-34-41-30(35(43-34)38(46)50-39(2,3)4)20-28(25-16-17-32-33(19-25)49-23-48-32)36(44)42-31(37(45)47-22-24-12-7-6-8-13-24)18-26-21-40-29-15-10-9-14-27(26)29/h6-10,12-17,19,21,28,31,40H,5,11,18,20,22-23H2,1-4H3,(H,41,43)(H,42,44)/t28?,31-/m0/s1
• InChIKey: WNSFCTATTYULCZ-JFINJBMXSA-N
• XLogP: 6.32
• TPSA: 144.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate?

The IUPAC name of tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate (CID 67698752) is tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate?

The canonical SMILES for tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate is CCCc1nc(C(=O)OC(C)(C)C)c(CC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c2ccc3c(c2)OCO3)[nH]1.

What is the InChIKey of tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate?

The InChIKey is WNSFCTATTYULCZ-JFINJBMXSA-N. The full InChI is InChI=1S/C39H42N4O7/c1-5-11-34-41-30(35(43-34)38(46)50-39(2,3)4)20-28(25-16-17-32-33(19-25)49-23-48-32)36(44)42-31(37(45)47-22-24-12-7-6-8-13-24)18-26-21-40-29-15-10-9-14-27(26)29/h6-10,12-17,19,21,28,31,40H,5,11,18,20,22-23H2,1-4H3,(H,41,43)(H,42,44)/t28?,31-/m0/s1.

What are the key properties of tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate?

tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate has a molecular weight of 678.79 g/mol, XLogP of 6.32, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 67698752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).