tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate

C38H53N3O4 — CID 101096516

About tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate

tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate (PubChem CID 101096516) has the molecular formula C38H53N3O4 and a molecular weight of 615.86 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate
• PubChem CID: 101096516
• Molecular Formula: C38H53N3O4
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.40
• IUPAC Name: tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate
• SMILES: CCN(CCCCN(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H53N3O4/c1-8-40(34(42)44-36(2,3)4)28-18-19-29-41(35(43)45-37(5,6)7)30-20-27-39-38(31-21-12-9-13-22-31,32-23-14-10-15-24-32)33-25-16-11-17-26-33/h9-17,21-26,39H,8,18-20,27-30H2,1-7H3
• InChIKey: LBXXSOWOMWSBFX-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate?

The IUPAC name of tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate (CID 101096516) is tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate is CCN(CCCCN(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate?

The InChIKey is LBXXSOWOMWSBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O4/c1-8-40(34(42)44-36(2,3)4)28-18-19-29-41(35(43)45-37(5,6)7)30-20-27-39-38(31-21-12-9-13-22-31,32-23-14-10-15-24-32)33-25-16-11-17-26-33/h9-17,21-26,39H,8,18-20,27-30H2,1-7H3.

What are the key properties of tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate?

tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate has a molecular weight of 615.86 g/mol, XLogP of 8.23, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate is sourced from PubChem (CID 101096516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).