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

C24H47N3O7 — CID 11849566

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

tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate (PubChem CID 11849566) has the molecular formula C24H47N3O7 and a molecular weight of 489.65 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
• PubChem CID: 11849566
• Molecular Formula: C24H47N3O7
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.34
• IUPAC Name: tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCN(CCCCN(CCO)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H47N3O7/c1-22(2,3)32-19(29)25-13-12-16-26(20(30)33-23(4,5)6)14-10-11-15-27(17-18-28)21(31)34-24(7,8)9/h28H,10-18H2,1-9H3,(H,25,29)
• InChIKey: AKGGUSLCPSHULM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate (CID 11849566) is tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate.

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

The canonical SMILES for tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCCN(CCO)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

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

The InChIKey is AKGGUSLCPSHULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3O7/c1-22(2,3)32-19(29)25-13-12-16-26(20(30)33-23(4,5)6)14-10-11-15-27(17-18-28)21(31)34-24(7,8)9/h28H,10-18H2,1-9H3,(H,25,29).

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

tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate has a molecular weight of 489.65 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate is sourced from PubChem (CID 11849566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).