tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate

C35H61N3O9 — CID 90983430

About tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate

tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate (PubChem CID 90983430) has the molecular formula C35H61N3O9 and a molecular weight of 667.89 g/mol. Its IUPAC name is tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate.

Molecular Properties

• Compound Name: tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate
• PubChem CID: 90983430
• Molecular Formula: C35H61N3O9
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.44
• IUPAC Name: tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
• InChI: InChI=1S/C35H61N3O9/c1-34(2,3)45-31(42)23-18-16-14-12-10-8-7-9-11-13-15-17-22-28(39)36-26-20-19-21-27(37-33(44)46-35(4,5)6)32(43)47-38-29(40)24-25-30(38)41/h24-25,27,40-41H,7-23,26H2,1-6H3,(H,36,39)(H,37,44)/t27-/m0/s1
• InChIKey: FXXIDVKQMKAPBX-MHZLTWQESA-N
• XLogP: 6.84
• TPSA: 165.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate?

The IUPAC name of tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate (CID 90983430) is tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate.

What is the SMILES notation for tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate?

The canonical SMILES for tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.

What is the InChIKey of tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate?

The InChIKey is FXXIDVKQMKAPBX-MHZLTWQESA-N. The full InChI is InChI=1S/C35H61N3O9/c1-34(2,3)45-31(42)23-18-16-14-12-10-8-7-9-11-13-15-17-22-28(39)36-26-20-19-21-27(37-33(44)46-35(4,5)6)32(43)47-38-29(40)24-25-30(38)41/h24-25,27,40-41H,7-23,26H2,1-6H3,(H,36,39)(H,37,44)/t27-/m0/s1.

What are the key properties of tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate?

tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate has a molecular weight of 667.89 g/mol, XLogP of 6.84, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 16-[[(5S)-6-(2,5-dihydroxypyrrol-1-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-16-oxohexadecanoate is sourced from PubChem (CID 90983430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).