(3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide

C32H29BrN6O4S — CID 170963256

IUPAC(3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide
SMILES[H]N=S(=O)(c1ccccc1)n1c([C@@H](C)NC(=O)[C@@H]2C[C@]3(C)C=C3N2C(=O)CN2Cc3cc(Br)ccc3C2=O)cc2cnccc21
InChIInChI=1S/C32H29BrN6O4S/c1-19(26-13-20-16-35-11-10-25(20)39(26)44(34,43)23-6-4-3-5-7-23)36-30(41)27-14-32(2)15-28(32)38(27)29(40)18-37-17-21-12-22(33)8-9-24(21)31(37)42/h3-13,15-16,19,27,34H,14,17-18H2,1-2H3,(H,36,41)/t19-,27+,32-,44?/m1/s1
InChIKeyUASDRHKLGDTLGD-TWOVTRPDSA-N
MW673.59 g/mol
LogP5.01
Rot. Bonds7

About (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide

(3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide (PubChem CID 170963256) has the molecular formula C32H29BrN6O4S and a molecular weight of 673.59 g/mol. Its IUPAC name is (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide
PubChem CID170963256
Molecular FormulaC32H29BrN6O4S
Molecular Weight673.59 g/mol
Exact Mass672.12
IUPAC Name(3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide
SMILES[H]N=S(=O)(c1ccccc1)n1c([C@@H](C)NC(=O)[C@@H]2C[C@]3(C)C=C3N2C(=O)CN2Cc3cc(Br)ccc3C2=O)cc2cnccc21
InChIInChI=1S/C32H29BrN6O4S/c1-19(26-13-20-16-35-11-10-25(20)39(26)44(34,43)23-6-4-3-5-7-23)36-30(41)27-14-32(2)15-28(32)38(27)29(40)18-37-17-21-12-22(33)8-9-24(21)31(37)42/h3-13,15-16,19,27,34H,14,17-18H2,1-2H3,(H,36,41)/t19-,27+,32-,44?/m1/s1
InChIKeyUASDRHKLGDTLGD-TWOVTRPDSA-N
XLogP5.01
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide?
The IUPAC name of (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide (CID 170963256) is (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide is [H]N=S(=O)(c1ccccc1)n1c([C@@H](C)NC(=O)[C@@H]2C[C@]3(C)C=C3N2C(=O)CN2Cc3cc(Br)ccc3C2=O)cc2cnccc21.
What is the InChIKey of (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide?
The InChIKey is UASDRHKLGDTLGD-TWOVTRPDSA-N. The full InChI is InChI=1S/C32H29BrN6O4S/c1-19(26-13-20-16-35-11-10-25(20)39(26)44(34,43)23-6-4-3-5-7-23)36-30(41)27-14-32(2)15-28(32)38(27)29(40)18-37-17-21-12-22(33)8-9-24(21)31(37)42/h3-13,15-16,19,27,34H,14,17-18H2,1-2H3,(H,36,41)/t19-,27+,32-,44?/m1/s1.
What are the key properties of (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide?
(3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide has a molecular weight of 673.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-5-methyl-N-[(1R)-1-[1-(phenylsulfonimidoyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]-2-azabicyclo[3.1.0]hex-1(6)-ene-3-carboxamide is sourced from PubChem (CID 170963256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).