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

C31H45N3O10 — CID 22951759

About tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 22951759) has the molecular formula C31H45N3O10 and a molecular weight of 619.71 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-hydroxyphenyl)-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-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 22951759
• Molecular Formula: C31H45N3O10
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.31
• IUPAC Name: tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H45N3O10/c1-5-6-7-16-32-28(36)26(17-22-10-14-24(15-11-22)43-25(19-41-39)20-42-40)33-29(37)27(34-30(38)44-31(2,3)4)18-21-8-12-23(35)13-9-21/h8-15,25-27,35,39-40H,5-7,16-20H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)
• InChIKey: XCHWOLOAOGUCAT-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 184.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	6
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-hydroxyphenyl)-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-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 22951759) is tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(Cc1ccc(O)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-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is XCHWOLOAOGUCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O10/c1-5-6-7-16-32-28(36)26(17-22-10-14-24(15-11-22)43-25(19-41-39)20-42-40)33-29(37)27(34-30(38)44-31(2,3)4)18-21-8-12-23(35)13-9-21/h8-15,25-27,35,39-40H,5-7,16-20H2,1-4H3,(H,32,36)(H,33,37)(H,34,38).

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-hydroxyphenyl)-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-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 619.71 g/mol, XLogP of 3.59, 18 rotatable bonds, 6 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-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22951759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).