tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C32H47N3O10 — CID 22951760

About tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 22951760) has the molecular formula C32H47N3O10 and a molecular weight of 633.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 22951760
• Molecular Formula: C32H47N3O10
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.33
• IUPAC Name: tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H47N3O10/c1-6-7-8-17-33-29(36)27(18-23-11-15-25(16-12-23)44-26(20-42-39)21-43-40)34-30(37)28(35-31(38)45-32(2,3)4)19-22-9-13-24(41-5)14-10-22/h9-16,26-28,39-40H,6-8,17-21H2,1-5H3,(H,33,36)(H,34,37)(H,35,38)
• InChIKey: QUTJPCPSQZBSOZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 173.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 22951760) is tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is QUTJPCPSQZBSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O10/c1-6-7-8-17-33-29(36)27(18-23-11-15-25(16-12-23)44-26(20-42-39)21-43-40)34-30(37)28(35-31(38)45-32(2,3)4)19-22-9-13-24(41-5)14-10-22/h9-16,26-28,39-40H,6-8,17-21H2,1-5H3,(H,33,36)(H,34,37)(H,35,38).

What are the key properties of tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 633.74 g/mol, XLogP of 3.89, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22951760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).