tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate

C26H40N2O7 — CID 58612412

About tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate (PubChem CID 58612412) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
• PubChem CID: 58612412
• Molecular Formula: C26H40N2O7
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.28
• IUPAC Name: tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H40N2O7/c1-17(2)14-28(25(31)35-26(3,4)5)15-21(29)20(13-18-9-7-6-8-10-18)27-24(30)34-22-16-33-23-19(22)11-12-32-23/h6-10,17,19-23,29H,11-16H2,1-5H3,(H,27,30)
• InChIKey: WHAVBTKASWWFIJ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate?

The IUPAC name of tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate (CID 58612412) is tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate?

The canonical SMILES for tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate?

The InChIKey is WHAVBTKASWWFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O7/c1-17(2)14-28(25(31)35-26(3,4)5)15-21(29)20(13-18-9-7-6-8-10-18)27-24(30)34-22-16-33-23-19(22)11-12-32-23/h6-10,17,19-23,29H,11-16H2,1-5H3,(H,27,30).

What are the key properties of tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate?

tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate has a molecular weight of 492.61 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 58612412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).