tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate

C33H44N4O4 — CID 170424438

About tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate

tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate (PubChem CID 170424438) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate
• PubChem CID: 170424438
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCC(=O)N(CCN)CCNC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H44N4O4/c1-32(2,3)41-31(39)35-22-26-40-25-19-30(38)37(23-20-34)24-21-36-33(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,36H,19-26,34H2,1-3H3,(H,35,39)
• InChIKey: IGSJAXIUUBFAAX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 105.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate (CID 170424438) is tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCC(=O)N(CCN)CCNC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate?

The InChIKey is IGSJAXIUUBFAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-32(2,3)41-31(39)35-22-26-40-25-19-30(38)37(23-20-34)24-21-36-33(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,36H,19-26,34H2,1-3H3,(H,35,39).

What are the key properties of tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate?

tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate has a molecular weight of 560.74 g/mol, XLogP of 4.29, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate is sourced from PubChem (CID 170424438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).