3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

C24H27ClN4O7S — CID 57384592

IUPAC3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3C[C@H]4NCCO[C@@H]4C3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C24H27ClN4O7S/c1-3-14(17-7-4-12(2)36-17)27-19-20(23(32)22(19)31)28-15-6-5-13(25)24(21(15)30)37(33,34)29-10-16-18(11-29)35-9-8-26-16/h4-7,14,16,18,26-28,30H,3,8-11H2,1-2H3/t14-,16-,18-/m1/s1
InChIKeyVFGHMOHWKZPNJO-QGPMSJSTSA-N
MW551.02 g/mol
LogP2.21
Rot. Bonds8

About 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 57384592) has the molecular formula C24H27ClN4O7S and a molecular weight of 551.02 g/mol. Its IUPAC name is 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID57384592
Molecular FormulaC24H27ClN4O7S
Molecular Weight551.02 g/mol
Exact Mass550.13
IUPAC Name3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3C[C@H]4NCCO[C@@H]4C3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C24H27ClN4O7S/c1-3-14(17-7-4-12(2)36-17)27-19-20(23(32)22(19)31)28-15-6-5-13(25)24(21(15)30)37(33,34)29-10-16-18(11-29)35-9-8-26-16/h4-7,14,16,18,26-28,30H,3,8-11H2,1-2H3/t14-,16-,18-/m1/s1
InChIKeyVFGHMOHWKZPNJO-QGPMSJSTSA-N
XLogP2.21
TPSA150.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 57384592) is 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3C[C@H]4NCCO[C@@H]4C3)c2O)c(=O)c1=O)c1ccc(C)o1.
What is the InChIKey of 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is VFGHMOHWKZPNJO-QGPMSJSTSA-N. The full InChI is InChI=1S/C24H27ClN4O7S/c1-3-14(17-7-4-12(2)36-17)27-19-20(23(32)22(19)31)28-15-6-5-13(25)24(21(15)30)37(33,34)29-10-16-18(11-29)35-9-8-26-16/h4-7,14,16,18,26-28,30H,3,8-11H2,1-2H3/t14-,16-,18-/m1/s1.
What are the key properties of 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?
3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 551.02 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 57384592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).