[(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

C22H23N3O7S — CID 10790663

IUPAC[(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=C(CNC(=O)c1ccccc1SCc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C22H23N3O7S/c26-19(24-16-11-30-21-17(32-25(28)29)12-31-20(16)21)10-23-22(27)15-8-4-5-9-18(15)33-13-14-6-2-1-3-7-14/h1-9,16-17,20-21H,10-13H2,(H,23,27)(H,24,26)/t16-,17-,20+,21+/m0/s1
InChIKeyAFDMRIYHHWHYIV-ZCLUNYJNSA-N
MW473.51 g/mol
LogP1.57
Rot. Bonds9

About [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

[(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 10790663) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID10790663
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name[(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=C(CNC(=O)c1ccccc1SCc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C22H23N3O7S/c26-19(24-16-11-30-21-17(32-25(28)29)12-31-20(16)21)10-23-22(27)15-8-4-5-9-18(15)33-13-14-6-2-1-3-7-14/h1-9,16-17,20-21H,10-13H2,(H,23,27)(H,24,26)/t16-,17-,20+,21+/m0/s1
InChIKeyAFDMRIYHHWHYIV-ZCLUNYJNSA-N
XLogP1.57
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 10790663) is [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is O=C(CNC(=O)c1ccccc1SCc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].
What is the InChIKey of [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is AFDMRIYHHWHYIV-ZCLUNYJNSA-N. The full InChI is InChI=1S/C22H23N3O7S/c26-19(24-16-11-30-21-17(32-25(28)29)12-31-20(16)21)10-23-22(27)15-8-4-5-9-18(15)33-13-14-6-2-1-3-7-14/h1-9,16-17,20-21H,10-13H2,(H,23,27)(H,24,26)/t16-,17-,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 473.51 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 10790663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).