tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C28H36N2O7 — CID 76332053

About tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 76332053) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
• PubChem CID: 76332053
• Molecular Formula: C28H36N2O7
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCC4=CC=CC=C4
• InChI: InChI=1S/C28H36N2O7/c1-28(2,3)37-27(32)30-22(16-33-14-19-10-6-4-7-11-19)26(31)29-21-17-35-25-23(18-36-24(21)25)34-15-20-12-8-5-9-13-20/h4-13,21-25H,14-18H2,1-3H3,(H,29,31)(H,30,32)/t21-,22+,23+,24+,25+/m0/s1
• InChIKey: ODJALUHHXJGPRG-XTAUHMBVSA-N
• XLogP: 2.50
• TPSA: 104.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: 731

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 76332053) is tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCC4=CC=CC=C4.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

The InChIKey is ODJALUHHXJGPRG-XTAUHMBVSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-28(2,3)37-27(32)30-22(16-33-14-19-10-6-4-7-11-19)26(31)29-21-17-35-25-23(18-36-24(21)25)34-15-20-12-8-5-9-13-20/h4-13,21-25H,14-18H2,1-3H3,(H,29,31)(H,30,32)/t21-,22+,23+,24+,25+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 512.60 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 76332053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).