5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide

C27H33N5O6S — CID 118394113

IUPAC5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCOCC5)nc(C5CC5)c4)C[C@@H]3C2)cn1
InChIInChI=1S/C27H33N5O6S/c28-39(35,36)25-4-3-19(11-29-25)26(33)31-12-21-14-32(15-22(21)13-31)27(34)20-9-23(18-1-2-18)30-24(10-20)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18,21-22H,1-2,5-8,12-16H2,(H2,28,35,36)/t21-,22-/m0/s1
InChIKeyHOLGWONGFZVVTN-VXKWHMMOSA-N
MW555.66 g/mol
LogP1.65
Rot. Bonds7

About 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide

5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide (PubChem CID 118394113) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide
PubChem CID118394113
Molecular FormulaC27H33N5O6S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC Name5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCOCC5)nc(C5CC5)c4)C[C@@H]3C2)cn1
InChIInChI=1S/C27H33N5O6S/c28-39(35,36)25-4-3-19(11-29-25)26(33)31-12-21-14-32(15-22(21)13-31)27(34)20-9-23(18-1-2-18)30-24(10-20)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18,21-22H,1-2,5-8,12-16H2,(H2,28,35,36)/t21-,22-/m0/s1
InChIKeyHOLGWONGFZVVTN-VXKWHMMOSA-N
XLogP1.65
TPSA145.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide?
The IUPAC name of 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide (CID 118394113) is 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide.
What is the SMILES notation for 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide?
The canonical SMILES for 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide is NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCOCC5)nc(C5CC5)c4)C[C@@H]3C2)cn1.
What is the InChIKey of 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide?
The InChIKey is HOLGWONGFZVVTN-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H33N5O6S/c28-39(35,36)25-4-3-19(11-29-25)26(33)31-12-21-14-32(15-22(21)13-31)27(34)20-9-23(18-1-2-18)30-24(10-20)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18,21-22H,1-2,5-8,12-16H2,(H2,28,35,36)/t21-,22-/m0/s1.
What are the key properties of 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide?
5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide has a molecular weight of 555.66 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide is sourced from PubChem (CID 118394113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).