[2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate

C38H45N3O15S — CID 69071209

About [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate

[2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate (PubChem CID 69071209) has the molecular formula C38H45N3O15S and a molecular weight of 815.85 g/mol. Its IUPAC name is [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate
• PubChem CID: 69071209
• Molecular Formula: C38H45N3O15S
• Molecular Weight: 815.85 g/mol
• Exact Mass: 815.26
• IUPAC Name: [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCc2cc([N+](=O)[O-])ccc2OC(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H45N3O15S/c1-23(2)19-40(57(48,49)28-10-12-33-34(18-28)54-22-53-33)20-31(42)30(39-37(43)55-35-21-52-36-29(35)13-15-51-36)16-24-5-8-27(9-6-24)50-14-3-4-25-17-26(41(46)47)7-11-32(25)56-38(44)45/h5-12,17-18,23,29-31,35-36,42H,3-4,13-16,19-22H2,1-2H3,(H,39,43)(H,44,45)/t29-,30-,31+,35-,36+/m0/s1
• InChIKey: LGSCPGCOKMKMNY-ITEHQVSPSA-N
• XLogP: 4.50
• TPSA: 231.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.85
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate?

The IUPAC name of [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate (CID 69071209) is [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate.

What is the SMILES notation for [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate?

The canonical SMILES for [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCc2cc([N+](=O)[O-])ccc2OC(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate?

The InChIKey is LGSCPGCOKMKMNY-ITEHQVSPSA-N. The full InChI is InChI=1S/C38H45N3O15S/c1-23(2)19-40(57(48,49)28-10-12-33-34(18-28)54-22-53-33)20-31(42)30(39-37(43)55-35-21-52-36-29(35)13-15-51-36)16-24-5-8-27(9-6-24)50-14-3-4-25-17-26(41(46)47)7-11-32(25)56-38(44)45/h5-12,17-18,23,29-31,35-36,42H,3-4,13-16,19-22H2,1-2H3,(H,39,43)(H,44,45)/t29-,30-,31+,35-,36+/m0/s1.

What are the key properties of [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate?

[2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate has a molecular weight of 815.85 g/mol, XLogP of 4.50, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl]-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 69071209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).