tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

C37H59N3O10 — CID 11115196

About tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (PubChem CID 11115196) has the molecular formula C37H59N3O10 and a molecular weight of 705.89 g/mol. Its IUPAC name is tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
• PubChem CID: 11115196
• Molecular Formula: C37H59N3O10
• Molecular Weight: 705.89 g/mol
• Exact Mass: 705.42
• IUPAC Name: tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)CN(CC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H59N3O10/c1-34(2,3)47-30(43)28(38-32(45)49-36(7,8)9)20-18-26(41)23-40(22-25-16-14-13-15-17-25)24-27(42)19-21-29(31(44)48-35(4,5)6)39-33(46)50-37(10,11)12/h13-17,28-29H,18-24H2,1-12H3,(H,38,45)(H,39,46)/t28-,29-/m0/s1
• InChIKey: GYNFMBMTXSWDMP-VMPREFPWSA-N
• XLogP: 5.66
• TPSA: 166.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.89
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?

The IUPAC name of tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (CID 11115196) is tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

What is the SMILES notation for tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?

The canonical SMILES for tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)CN(CC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?

The InChIKey is GYNFMBMTXSWDMP-VMPREFPWSA-N. The full InChI is InChI=1S/C37H59N3O10/c1-34(2,3)47-30(43)28(38-32(45)49-36(7,8)9)20-18-26(41)23-40(22-25-16-14-13-15-17-25)24-27(42)19-21-29(31(44)48-35(4,5)6)39-33(46)50-37(10,11)12/h13-17,28-29H,18-24H2,1-12H3,(H,38,45)(H,39,46)/t28-,29-/m0/s1.

What are the key properties of tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?

tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate has a molecular weight of 705.89 g/mol, XLogP of 5.66, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 11115196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).