tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate

C27H52N4O11 — CID 162468025

About tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate

tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate (PubChem CID 162468025) has the molecular formula C27H52N4O11 and a molecular weight of 608.73 g/mol. Its IUPAC name is tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate
• PubChem CID: 162468025
• Molecular Formula: C27H52N4O11
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.36
• IUPAC Name: tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(COCCCOCCC(N)=O)(COCCCOCCC(N)=O)COCCCOCCC(N)=O
• InChI: InChI=1S/C27H52N4O11/c1-26(2,3)42-25(35)31-27(19-39-13-4-10-36-16-7-22(28)32,20-40-14-5-11-37-17-8-23(29)33)21-41-15-6-12-38-18-9-24(30)34/h4-21H2,1-3H3,(H2,28,32)(H2,29,33)(H2,30,34)(H,31,35)
• InChIKey: ZOMXQAQMVJKBEK-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 222.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate (CID 162468025) is tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(COCCCOCCC(N)=O)(COCCCOCCC(N)=O)COCCCOCCC(N)=O.

What is the InChIKey of tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate?

The InChIKey is ZOMXQAQMVJKBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4O11/c1-26(2,3)42-25(35)31-27(19-39-13-4-10-36-16-7-22(28)32,20-40-14-5-11-37-17-8-23(29)33)21-41-15-6-12-38-18-9-24(30)34/h4-21H2,1-3H3,(H2,28,32)(H2,29,33)(H2,30,34)(H,31,35).

What are the key properties of tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate?

tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate has a molecular weight of 608.73 g/mol, XLogP of 0.15, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate is sourced from PubChem (CID 162468025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).