tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C26H31N5O5S — CID 140671030

IUPACtert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)[C@H]2C1
InChIInChI=1S/C26H31N5O5S/c1-26(2,3)36-25(33)30-15-19-10-12-31(22(19)17-30)37(34,35)21-7-4-18(5-8-21)14-28-24(32)20-6-9-23-27-11-13-29(23)16-20/h4-9,11,13,16,19,22H,10,12,14-15,17H2,1-3H3,(H,28,32)/t19-,22+/m1/s1
InChIKeyIWLLAVJFQFSKRQ-KNQAVFIVSA-N
MW525.63 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 140671030) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID140671030
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Nametert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)[C@H]2C1
InChIInChI=1S/C26H31N5O5S/c1-26(2,3)36-25(33)30-15-19-10-12-31(22(19)17-30)37(34,35)21-7-4-18(5-8-21)14-28-24(32)20-6-9-23-27-11-13-29(23)16-20/h4-9,11,13,16,19,22H,10,12,14-15,17H2,1-3H3,(H,28,32)/t19-,22+/m1/s1
InChIKeyIWLLAVJFQFSKRQ-KNQAVFIVSA-N
XLogP2.89
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 140671030) is tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is IWLLAVJFQFSKRQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-26(2,3)36-25(33)30-15-19-10-12-31(22(19)17-30)37(34,35)21-7-4-18(5-8-21)14-28-24(32)20-6-9-23-27-11-13-29(23)16-20/h4-9,11,13,16,19,22H,10,12,14-15,17H2,1-3H3,(H,28,32)/t19-,22+/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 140671030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).