3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide

C20H24ClN4O4+ — CID 11910796

IUPAC3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H23ClN4O4/c1-19(2,3)25-16(27)14-12(6-7-13(22)26)24-20(15(14)17(25)28)10-8-9(21)4-5-11(10)23-18(20)29/h4-5,8,12,14-15,24H,6-7H2,1-3H3,(H2,22,26)(H,23,29)/p+1/t12-,14+,15-,20-/m0/s1
InChIKeyMUSLHQQFYBCSJC-IRHLFGLPSA-O
MW419.89 g/mol
LogP0.10
Rot. Bonds3

About 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 11910796) has the molecular formula C20H24ClN4O4+ and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

Compound Name3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
PubChem CID11910796
Molecular FormulaC20H24ClN4O4+
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H23ClN4O4/c1-19(2,3)25-16(27)14-12(6-7-13(22)26)24-20(15(14)17(25)28)10-8-9(21)4-5-11(10)23-18(20)29/h4-5,8,12,14-15,24H,6-7H2,1-3H3,(H2,22,26)(H,23,29)/p+1/t12-,14+,15-,20-/m0/s1
InChIKeyMUSLHQQFYBCSJC-IRHLFGLPSA-O
XLogP0.10
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
The IUPAC name of 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide (CID 11910796) is 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide.
What is the SMILES notation for 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
The canonical SMILES for 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide is CC(C)(C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O.
What is the InChIKey of 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is MUSLHQQFYBCSJC-IRHLFGLPSA-O. The full InChI is InChI=1S/C20H23ClN4O4/c1-19(2,3)25-16(27)14-12(6-7-13(22)26)24-20(15(14)17(25)28)10-8-9(21)4-5-11(10)23-18(20)29/h4-5,8,12,14-15,24H,6-7H2,1-3H3,(H2,22,26)(H,23,29)/p+1/t12-,14+,15-,20-/m0/s1.
What are the key properties of 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 419.89 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 11910796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).